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N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C38H38FN7O2 — CID 137117090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C38H38FN7O2/c39-28-14-26(16-30(18-28)48-13-12-46-10-4-5-11-46)33-22-41-23-36-31(33)19-35(43-36)37-32-17-25(8-9-34(32)44-45-37)27-15-29(21-40-20-27)42-38(47)24-6-2-1-3-7-24/h8-9,14-24,43H,1-7,10-13H2,(H,42,47)(H,44,45)
InChIKeyWFQGHRXEQVANRV-UHFFFAOYSA-N
MW643.77 g/mol
LogP7.97
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137117090) has the molecular formula C38H38FN7O2 and a molecular weight of 643.77 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137117090
Molecular FormulaC38H38FN7O2
Molecular Weight643.77 g/mol
Exact Mass643.31
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C38H38FN7O2/c39-28-14-26(16-30(18-28)48-13-12-46-10-4-5-11-46)33-22-41-23-36-31(33)19-35(43-36)37-32-17-25(8-9-34(32)44-45-37)27-15-29(21-40-20-27)42-38(47)24-6-2-1-3-7-24/h8-9,14-24,43H,1-7,10-13H2,(H,42,47)(H,44,45)
InChIKeyWFQGHRXEQVANRV-UHFFFAOYSA-N
XLogP7.97
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137117090) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1)C1CCCCC1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is WFQGHRXEQVANRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN7O2/c39-28-14-26(16-30(18-28)48-13-12-46-10-4-5-11-46)33-22-41-23-36-31(33)19-35(43-36)37-32-17-25(8-9-34(32)44-45-37)27-15-29(21-40-20-27)42-38(47)24-6-2-1-3-7-24/h8-9,14-24,43H,1-7,10-13H2,(H,42,47)(H,44,45).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 643.77 g/mol, XLogP of 7.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137117090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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