2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol

C27H27FN6OS — CID 166864817

About 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol

2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol (PubChem CID 166864817) has the molecular formula C27H27FN6OS and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol
• PubChem CID: 166864817
• Molecular Formula: C27H27FN6OS
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol
• SMILES: Cn1cc(-c2nc3nccc(-c4ccc(CN5Cc6cc(C(C)(C)C)sc6C5O)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C27H27FN6OS/c1-27(2,3)21-10-17-14-34(26(35)23(17)36-21)13-16-6-5-15(9-20(16)28)19-7-8-29-25-22(19)31-24(32-25)18-11-30-33(4)12-18/h5-12,26,35H,13-14H2,1-4H3,(H,29,31,32)
• InChIKey: HUOQRKLPDNTSMQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol?

The IUPAC name of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol (CID 166864817) is 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol.

What is the SMILES notation for 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol?

The canonical SMILES for 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol is Cn1cc(-c2nc3nccc(-c4ccc(CN5Cc6cc(C(C)(C)C)sc6C5O)c(F)c4)c3[nH]2)cn1.

What is the InChIKey of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol?

The InChIKey is HUOQRKLPDNTSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6OS/c1-27(2,3)21-10-17-14-34(26(35)23(17)36-21)13-16-6-5-15(9-20(16)28)19-7-8-29-25-22(19)31-24(32-25)18-11-30-33(4)12-18/h5-12,26,35H,13-14H2,1-4H3,(H,29,31,32).

What are the key properties of 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol?

2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol has a molecular weight of 502.62 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-6-ol is sourced from PubChem (CID 166864817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).