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

C38H39FN8O2 — CID 137114144

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C38H39FN8O2/c39-28-16-26(18-30(20-28)49-14-13-47-11-1-2-12-47)37-32-21-35(44-33(32)7-10-42-37)38-31-19-25(3-4-34(31)45-46-38)27-17-29(23-41-22-27)43-36(48)15-24-5-8-40-9-6-24/h3-4,7,10,16-24,40,44H,1-2,5-6,8-9,11-15H2,(H,43,48)(H,45,46)
InChIKeyRWJIIMVZBPGSKK-UHFFFAOYSA-N
MW658.78 g/mol
LogP6.78
Rot. Bonds10

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137114144) has the molecular formula C38H39FN8O2 and a molecular weight of 658.78 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID137114144
Molecular FormulaC38H39FN8O2
Molecular Weight658.78 g/mol
Exact Mass658.32
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C38H39FN8O2/c39-28-16-26(18-30(20-28)49-14-13-47-11-1-2-12-47)37-32-21-35(44-33(32)7-10-42-37)38-31-19-25(3-4-34(31)45-46-38)27-17-29(23-41-22-27)43-36(48)15-24-5-8-40-9-6-24/h3-4,7,10,16-24,40,44H,1-2,5-6,8-9,11-15H2,(H,43,48)(H,45,46)
InChIKeyRWJIIMVZBPGSKK-UHFFFAOYSA-N
XLogP6.78
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide 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[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137114144) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is RWJIIMVZBPGSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O2/c39-28-16-26(18-30(20-28)49-14-13-47-11-1-2-12-47)37-32-21-35(44-33(32)7-10-42-37)38-31-19-25(3-4-34(31)45-46-38)27-17-29(23-41-22-27)43-36(48)15-24-5-8-40-9-6-24/h3-4,7,10,16-24,40,44H,1-2,5-6,8-9,11-15H2,(H,43,48)(H,45,46).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 658.78 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137114144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).