2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole

C29H29N7S — CID 164876349

IUPAC2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
SMILESCc1cc(-c2[nH]c3cc(-c4ccc5nc(C6N[C@@H]7CC[C@H]6C7)[nH]c5c4)sc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C29H29N7S/c1-14(2)24-25(18-8-15(3)29-30-13-31-36(29)12-18)33-22-11-23(37-27(22)24)16-5-7-20-21(10-16)35-28(34-20)26-17-4-6-19(9-17)32-26/h5,7-8,10-14,17,19,26,32-33H,4,6,9H2,1-3H3,(H,34,35)/t17-,19+,26?/m0/s1
InChIKeyLXVXTUYRWYNRKH-RDATUHMCSA-N
MW507.67 g/mol
LogP6.73
Rot. Bonds4

About 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole

2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole (PubChem CID 164876349) has the molecular formula C29H29N7S and a molecular weight of 507.67 g/mol. Its IUPAC name is 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
PubChem CID164876349
Molecular FormulaC29H29N7S
Molecular Weight507.67 g/mol
Exact Mass507.22
IUPAC Name2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
SMILESCc1cc(-c2[nH]c3cc(-c4ccc5nc(C6N[C@@H]7CC[C@H]6C7)[nH]c5c4)sc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C29H29N7S/c1-14(2)24-25(18-8-15(3)29-30-13-31-36(29)12-18)33-22-11-23(37-27(22)24)16-5-7-20-21(10-16)35-28(34-20)26-17-4-6-19(9-17)32-26/h5,7-8,10-14,17,19,26,32-33H,4,6,9H2,1-3H3,(H,34,35)/t17-,19+,26?/m0/s1
InChIKeyLXVXTUYRWYNRKH-RDATUHMCSA-N
XLogP6.73
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole with MolForge

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Related Compounds

2-(9-azabicyclo[3.3.1]nonan-3-yl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
CID 171742443
5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-piperidin-4-yl-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
CID 164876114
6-[6-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]-3-methyl-1H-indol-2-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 176583080
2-(3,3-dimethylpiperidin-4-yl)-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
CID 164876215
(4-hydroxypiperidin-1-yl)-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876603
N-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3R)-piperidin-3-yl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrole-2-carboxamide
CID 164876404
[2-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 171742458
N-cyclopropyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-piperidin-4-yl-6-propan-2-yl-4H-thieno[3,2-b]pyrrole-2-carboxamide
CID 164876046
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876637
[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanone
CID 164876415
N-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-N-[(3S,5R)-5-(trifluoromethyl)piperidin-3-yl]-4H-thieno[3,2-b]pyrrole-2-carboxamide
CID 164876406
[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol
CID 164876165

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?
The IUPAC name of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole (CID 164876349) is 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole.
What is the SMILES notation for 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?
The canonical SMILES for 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole is Cc1cc(-c2[nH]c3cc(-c4ccc5nc(C6N[C@@H]7CC[C@H]6C7)[nH]c5c4)sc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?
The InChIKey is LXVXTUYRWYNRKH-RDATUHMCSA-N. The full InChI is InChI=1S/C29H29N7S/c1-14(2)24-25(18-8-15(3)29-30-13-31-36(29)12-18)33-22-11-23(37-27(22)24)16-5-7-20-21(10-16)35-28(34-20)26-17-4-6-19(9-17)32-26/h5,7-8,10-14,17,19,26,32-33H,4,6,9H2,1-3H3,(H,34,35)/t17-,19+,26?/m0/s1.
What are the key properties of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?
2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole has a molecular weight of 507.67 g/mol, XLogP of 6.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole is sourced from PubChem (CID 164876349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).