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

C34H33FN8O3S — CID 137114170

IUPACN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H33FN8O3S/c1-47(45,46)39-17-21-10-23(13-25(35)11-21)33-28-16-31(41-29(28)6-9-38-33)34-27-15-22(2-3-30(27)42-43-34)24-14-26(19-37-18-24)40-32(44)12-20-4-7-36-8-5-20/h2-3,6,9-11,13-16,18-20,36,39,41H,4-5,7-8,12,17H2,1H3,(H,40,44)(H,42,43)
InChIKeyXNRAFNQFXIJTIG-UHFFFAOYSA-N
MW652.76 g/mol
LogP5.35
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137114170) has the molecular formula C34H33FN8O3S and a molecular weight of 652.76 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID137114170
Molecular FormulaC34H33FN8O3S
Molecular Weight652.76 g/mol
Exact Mass652.24
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H33FN8O3S/c1-47(45,46)39-17-21-10-23(13-25(35)11-21)33-28-16-31(41-29(28)6-9-38-33)34-27-15-22(2-3-30(27)42-43-34)24-14-26(19-37-18-24)40-32(44)12-20-4-7-36-8-5-20/h2-3,6,9-11,13-16,18-20,36,39,41H,4-5,7-8,12,17H2,1H3,(H,40,44)(H,42,43)
InChIKeyXNRAFNQFXIJTIG-UHFFFAOYSA-N
XLogP5.35
TPSA157.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137114170) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is XNRAFNQFXIJTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O3S/c1-47(45,46)39-17-21-10-23(13-25(35)11-21)33-28-16-31(41-29(28)6-9-38-33)34-27-15-22(2-3-30(27)42-43-34)24-14-26(19-37-18-24)40-32(44)12-20-4-7-36-8-5-20/h2-3,6,9-11,13-16,18-20,36,39,41H,4-5,7-8,12,17H2,1H3,(H,40,44)(H,42,43).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 652.76 g/mol, XLogP of 5.35, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137114170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).