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

C31H28F2N8O2S — CID 136938277

IUPACN-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C31H28F2N8O2S/c1-44(42,43)36-15-18-10-20(13-22(32)12-18)28-29-25(6-7-35-28)37-31(38-29)30-26-24(39-40-30)5-4-23(27(26)33)21-11-19(14-34-16-21)17-41-8-2-3-9-41/h4-7,10-14,16,36H,2-3,8-9,15,17H2,1H3,(H,37,38)(H,39,40)
InChIKeyCULTVQKKBKQSAD-UHFFFAOYSA-N
MW614.68 g/mol
LogP5.15
Rot. Bonds8

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

N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136938277) has the molecular formula C31H28F2N8O2S and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID136938277
Molecular FormulaC31H28F2N8O2S
Molecular Weight614.68 g/mol
Exact Mass614.20
IUPAC NameN-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C31H28F2N8O2S/c1-44(42,43)36-15-18-10-20(13-22(32)12-18)28-29-25(6-7-35-28)37-31(38-29)30-26-24(39-40-30)5-4-23(27(26)33)21-11-19(14-34-16-21)17-41-8-2-3-9-41/h4-7,10-14,16,36H,2-3,8-9,15,17H2,1H3,(H,37,38)(H,39,40)
InChIKeyCULTVQKKBKQSAD-UHFFFAOYSA-N
XLogP5.15
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 55.15
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-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 136938277) is N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)c(F)c45)nc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is CULTVQKKBKQSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O2S/c1-44(42,43)36-15-18-10-20(13-22(32)12-18)28-29-25(6-7-35-28)37-31(38-29)30-26-24(39-40-30)5-4-23(27(26)33)21-11-19(14-34-16-21)17-41-8-2-3-9-41/h4-7,10-14,16,36H,2-3,8-9,15,17H2,1H3,(H,37,38)(H,39,40).
What are the key properties of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 614.68 g/mol, XLogP of 5.15, 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-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136938277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).