1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine

C28H37N7O2S — CID 138686969

IUPAC1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCCC(NCC5(S(C)(=O)=O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H37N7O2S/c1-17(2)24-25(21-14-35-27(30-16-31-35)19(4)18(21)3)32-22-8-9-23(33-26(22)24)34-12-6-7-20(13-34)29-15-28(10-11-28)38(5,36)37/h8-9,14,16-17,20,29,32H,6-7,10-13,15H2,1-5H3
InChIKeyIBRNONQGUGBPQV-UHFFFAOYSA-N
MW535.72 g/mol
LogP4.15
Rot. Bonds7

About 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine

1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine (PubChem CID 138686969) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine
PubChem CID138686969
Molecular FormulaC28H37N7O2S
Molecular Weight535.72 g/mol
Exact Mass535.27
IUPAC Name1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCCC(NCC5(S(C)(=O)=O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H37N7O2S/c1-17(2)24-25(21-14-35-27(30-16-31-35)19(4)18(21)3)32-22-8-9-23(33-26(22)24)34-12-6-7-20(13-34)29-15-28(10-11-28)38(5,36)37/h8-9,14,16-17,20,29,32H,6-7,10-13,15H2,1-5H3
InChIKeyIBRNONQGUGBPQV-UHFFFAOYSA-N
XLogP4.15
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine?
The IUPAC name of 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine (CID 138686969) is 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine.
What is the SMILES notation for 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine?
The canonical SMILES for 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine is Cc1c(-c2[nH]c3ccc(N4CCCC(NCC5(S(C)(=O)=O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine?
The InChIKey is IBRNONQGUGBPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-17(2)24-25(21-14-35-27(30-16-31-35)19(4)18(21)3)32-22-8-9-23(33-26(22)24)34-12-6-7-20(13-34)29-15-28(10-11-28)38(5,36)37/h8-9,14,16-17,20,29,32H,6-7,10-13,15H2,1-5H3.
What are the key properties of 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine?
1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine has a molecular weight of 535.72 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-[(1-methylsulfonylcyclopropyl)methyl]piperidin-3-amine is sourced from PubChem (CID 138686969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).