1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol

C34H38ClFN6O — CID 163662979

IUPAC1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol
SMILESC=C(O)c1ccc2nc(CN3CCC(n4ccc5ccc(Cc6ccc(Cl)cc6F)nc54)CC3)n(C[C@@H](C)CCC)c2n1
InChIInChI=1S/C34H38ClFN6O/c1-4-5-22(2)20-42-32(38-31-11-10-30(23(3)43)39-34(31)42)21-40-15-13-28(14-16-40)41-17-12-24-7-9-27(37-33(24)41)18-25-6-8-26(35)19-29(25)36/h6-12,17,19,22,28,43H,3-5,13-16,18,20-21H2,1-2H3/t22-/m0/s1
InChIKeyIVYYAZHNENMKOU-QFIPXVFZSA-N
MW601.17 g/mol
LogP7.97
Rot. Bonds10

About 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol

1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol (PubChem CID 163662979) has the molecular formula C34H38ClFN6O and a molecular weight of 601.17 g/mol. Its IUPAC name is 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol.

Molecular Properties

Compound Name1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol
PubChem CID163662979
Molecular FormulaC34H38ClFN6O
Molecular Weight601.17 g/mol
Exact Mass600.28
IUPAC Name1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol
SMILESC=C(O)c1ccc2nc(CN3CCC(n4ccc5ccc(Cc6ccc(Cl)cc6F)nc54)CC3)n(C[C@@H](C)CCC)c2n1
InChIInChI=1S/C34H38ClFN6O/c1-4-5-22(2)20-42-32(38-31-11-10-30(23(3)43)39-34(31)42)21-40-15-13-28(14-16-40)41-17-12-24-7-9-27(37-33(24)41)18-25-6-8-26(35)19-29(25)36/h6-12,17,19,22,28,43H,3-5,13-16,18,20-21H2,1-2H3/t22-/m0/s1
InChIKeyIVYYAZHNENMKOU-QFIPXVFZSA-N
XLogP7.97
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol?
The IUPAC name of 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol (CID 163662979) is 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol.
What is the SMILES notation for 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol?
The canonical SMILES for 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol is C=C(O)c1ccc2nc(CN3CCC(n4ccc5ccc(Cc6ccc(Cl)cc6F)nc54)CC3)n(C[C@@H](C)CCC)c2n1.
What is the InChIKey of 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol?
The InChIKey is IVYYAZHNENMKOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H38ClFN6O/c1-4-5-22(2)20-42-32(38-31-11-10-30(23(3)43)39-34(31)42)21-40-15-13-28(14-16-40)41-17-12-24-7-9-27(37-33(24)41)18-25-6-8-26(35)19-29(25)36/h6-12,17,19,22,28,43H,3-5,13-16,18,20-21H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol?
1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol has a molecular weight of 601.17 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-[(2S)-2-methylpentyl]imidazo[4,5-b]pyridin-5-yl]ethenol is sourced from PubChem (CID 163662979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).