1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine

C34H32F3N7 — CID 178053378

IUPAC1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine
SMILESCc1ccc([C@H](C)n2cc(-c3ccc4c(F)nn(C)c4c3)c3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C34H32F3N7/c1-19-4-7-29(39-16-19)20(2)44-18-28(21-5-6-26-30(14-21)42(3)41-33(26)37)31-32(43-10-8-25(38)9-11-43)27(17-40-34(31)44)22-12-23(35)15-24(36)13-22/h4-7,12-18,20,25H,8-11,38H2,1-3H3/t20-/m0/s1
InChIKeyNQNWPVAUVKTYSG-FQEVSTJZSA-N
MW595.67 g/mol
LogP6.91
Rot. Bonds5

About 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine

1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine (PubChem CID 178053378) has the molecular formula C34H32F3N7 and a molecular weight of 595.67 g/mol. Its IUPAC name is 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine
PubChem CID178053378
Molecular FormulaC34H32F3N7
Molecular Weight595.67 g/mol
Exact Mass595.27
IUPAC Name1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine
SMILESCc1ccc([C@H](C)n2cc(-c3ccc4c(F)nn(C)c4c3)c3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C34H32F3N7/c1-19-4-7-29(39-16-19)20(2)44-18-28(21-5-6-26-30(14-21)42(3)41-33(26)37)31-32(43-10-8-25(38)9-11-43)27(17-40-34(31)44)22-12-23(35)15-24(36)13-22/h4-7,12-18,20,25H,8-11,38H2,1-3H3/t20-/m0/s1
InChIKeyNQNWPVAUVKTYSG-FQEVSTJZSA-N
XLogP6.91
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?
The IUPAC name of 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine (CID 178053378) is 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine is Cc1ccc([C@H](C)n2cc(-c3ccc4c(F)nn(C)c4c3)c3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1.
What is the InChIKey of 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?
The InChIKey is NQNWPVAUVKTYSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H32F3N7/c1-19-4-7-29(39-16-19)20(2)44-18-28(21-5-6-26-30(14-21)42(3)41-33(26)37)31-32(43-10-8-25(38)9-11-43)27(17-40-34(31)44)22-12-23(35)15-24(36)13-22/h4-7,12-18,20,25H,8-11,38H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?
1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine has a molecular weight of 595.67 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-difluorophenyl)-3-(3-fluoro-1-methylindazol-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine is sourced from PubChem (CID 178053378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).