bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)

C148H192N26O12S5 — CID 158696076

IUPACbis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.COc1cc(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.Cc1c(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3ccc(C4CCC(N(C)CC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N6O2S.2C30H39N5O2S.2C29H37N5O3S/c1-18(2)26-27(23-15-36-29(31-17-32-36)20(4)19(23)3)34-25-12-11-24(33-28(25)26)21-7-9-22(10-8-21)35(5)16-30(13-14-30)39(6,37)38;2*1-18(2)26-27(23-16-35-29(31-17-32-35)20(4)19(23)3)34-25-11-10-24(33-28(25)26)22-8-6-21(7-9-22)12-13-30(14-15-30)38(5,36)37;2*1-18(2)25-26(21-15-24(37-3)28-30-17-31-34(28)16-21)33-23-10-9-22(32-27(23)25)20-7-5-19(6-8-20)11-12-29(13-14-29)38(4,35)36/h11-12,15,17-18,21-22,34H,7-10,13-14,16H2,1-6H3;2*10-11,16-18,21-22,34H,6-9,12-15H2,1-5H3;2*9-10,15-20,33H,5-8,11-14H2,1-4H3
InChIKeyIGYQOAKIRUWOAD-UHFFFAOYSA-N
MW2687.67 g/mol
LogP30.91
Rot. Bonds37

About bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)

bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine) (PubChem CID 158696076) has the molecular formula C148H192N26O12S5 and a molecular weight of 2687.67 g/mol. Its IUPAC name is bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine).

Molecular Properties

Compound Namebis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)
PubChem CID158696076
Molecular FormulaC148H192N26O12S5
Molecular Weight2687.67 g/mol
Exact Mass2685.38
IUPAC Namebis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.COc1cc(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.Cc1c(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3ccc(C4CCC(N(C)CC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N6O2S.2C30H39N5O2S.2C29H37N5O3S/c1-18(2)26-27(23-15-36-29(31-17-32-36)20(4)19(23)3)34-25-12-11-24(33-28(25)26)21-7-9-22(10-8-21)35(5)16-30(13-14-30)39(6,37)38;2*1-18(2)26-27(23-16-35-29(31-17-32-35)20(4)19(23)3)34-25-11-10-24(33-28(25)26)22-8-6-21(7-9-22)12-13-30(14-15-30)38(5,36)37;2*1-18(2)25-26(21-15-24(37-3)28-30-17-31-34(28)16-21)33-23-10-9-22(32-27(23)25)20-7-5-19(6-8-20)11-12-29(13-14-29)38(4,35)36/h11-12,15,17-18,21-22,34H,7-10,13-14,16H2,1-6H3;2*10-11,16-18,21-22,34H,6-9,12-15H2,1-5H3;2*9-10,15-20,33H,5-8,11-14H2,1-4H3
InChIKeyIGYQOAKIRUWOAD-UHFFFAOYSA-N
XLogP30.91
TPSA486.75 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds37
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002687.67
LogP ≤ 530.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine) with MolForge

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Related Compounds

US10544143, Example 573
CID 138686751
US10544143, Example 132
CID 138686289
US10544143, Example 219
CID 138686655
US10544143, Example 248
CID 138686999
US10544143, Example 134
CID 138686271
US10544143, Example 604
CID 138686317
US10544143, Example 133
CID 138686333
US10544143, Example 241
CID 138686397
US10544143, Example 640
CID 138686438
US10544143, Example 554
CID 138686848
US10544143, Example 95
CID 138686979
US11912703, Example 450
CID 155226091

Frequently Asked Questions

What is the IUPAC name of bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)?
The IUPAC name of bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine) (CID 158696076) is bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine).
What is the SMILES notation for bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)?
The canonical SMILES for bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine) is COc1cc(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.COc1cc(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.Cc1c(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3ccc(C4CCC(CCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3ccc(C4CCC(N(C)CC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)?
The InChIKey is IGYQOAKIRUWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S.2C30H39N5O2S.2C29H37N5O3S/c1-18(2)26-27(23-15-36-29(31-17-32-36)20(4)19(23)3)34-25-12-11-24(33-28(25)26)21-7-9-22(10-8-21)35(5)16-30(13-14-30)39(6,37)38;2*1-18(2)26-27(23-16-35-29(31-17-32-35)20(4)19(23)3)34-25-11-10-24(33-28(25)26)22-8-6-21(7-9-22)12-13-30(14-15-30)38(5,36)37;2*1-18(2)25-26(21-15-24(37-3)28-30-17-31-34(28)16-21)33-23-10-9-22(32-27(23)25)20-7-5-19(6-8-20)11-12-29(13-14-29)38(4,35)36/h11-12,15,17-18,21-22,34H,7-10,13-14,16H2,1-6H3;2*10-11,16-18,21-22,34H,6-9,12-15H2,1-5H3;2*9-10,15-20,33H,5-8,11-14H2,1-4H3.
What are the key properties of bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine)?
bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine) has a molecular weight of 2687.67 g/mol, XLogP of 30.91, 37 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7,8-dimethyl-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine);4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine;bis(8-methoxy-6-[5-[4-[2-(1-methylsulfonylcyclopropyl)ethyl]cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine) is sourced from PubChem (CID 158696076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).