N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide

C31H29FN8O2S — CID 136600797

IUPACN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H29FN8O2S/c1-43(41,42)35-14-19-8-22(11-24(32)10-19)26-16-34-17-28-29(26)37-31(36-28)30-25-12-21(4-5-27(25)38-39-30)23-9-20(13-33-15-23)18-40-6-2-3-7-40/h4-5,8-13,15-17,35H,2-3,6-7,14,18H2,1H3,(H,36,37)(H,38,39)
InChIKeyJAVIUHHXPWLDMG-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.01
Rot. Bonds8

About N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136600797) has the molecular formula C31H29FN8O2S and a molecular weight of 596.69 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
PubChem CID136600797
Molecular FormulaC31H29FN8O2S
Molecular Weight596.69 g/mol
Exact Mass596.21
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H29FN8O2S/c1-43(41,42)35-14-19-8-22(11-24(32)10-19)26-16-34-17-28-29(26)37-31(36-28)30-25-12-21(4-5-27(25)38-39-30)23-9-20(13-33-15-23)18-40-6-2-3-7-40/h4-5,8-13,15-17,35H,2-3,6-7,14,18H2,1H3,(H,36,37)(H,38,39)
InChIKeyJAVIUHHXPWLDMG-UHFFFAOYSA-N
XLogP5.01
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 136600797) is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is JAVIUHHXPWLDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2S/c1-43(41,42)35-14-19-8-22(11-24(32)10-19)26-16-34-17-28-29(26)37-31(36-28)30-25-12-21(4-5-27(25)38-39-30)23-9-20(13-33-15-23)18-40-6-2-3-7-40/h4-5,8-13,15-17,35H,2-3,6-7,14,18H2,1H3,(H,36,37)(H,38,39).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 596.69 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136600797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).