N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C32H28F3N7O2S — CID 137313141

IUPACN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C32H28F3N7O2S/c1-45(43,44)38-15-19-8-22(11-24(33)10-19)30-26-13-29(39-27(26)4-6-37-30)31-25-12-21(2-3-28(25)40-41-31)23-9-20(14-36-16-23)17-42-7-5-32(34,35)18-42/h2-4,6,8-14,16,38-39H,5,7,15,17-18H2,1H3,(H,40,41)
InChIKeyLSBCAXABVWXPRC-UHFFFAOYSA-N
MW631.68 g/mol
LogP5.86
Rot. Bonds8

About N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137313141) has the molecular formula C32H28F3N7O2S and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137313141
Molecular FormulaC32H28F3N7O2S
Molecular Weight631.68 g/mol
Exact Mass631.20
IUPAC NameN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C32H28F3N7O2S/c1-45(43,44)38-15-19-8-22(11-24(33)10-19)30-26-13-29(39-27(26)4-6-37-30)31-25-12-21(2-3-28(25)40-41-31)23-9-20(14-36-16-23)17-42-7-5-32(34,35)18-42/h2-4,6,8-14,16,38-39H,5,7,15,17-18H2,1H3,(H,40,41)
InChIKeyLSBCAXABVWXPRC-UHFFFAOYSA-N
XLogP5.86
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[2-[5-(5-amino-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137312763
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 137113901
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridine
CID 148865072
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 145252679
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137312722
3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
CID 137310693
N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137280468
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
CID 137114051
N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137033992
N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137039585
1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)methanamine
CID 145252341
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 136938423

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137313141) is N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is LSBCAXABVWXPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2S/c1-45(43,44)38-15-19-8-22(11-24(33)10-19)30-26-13-29(39-27(26)4-6-37-30)31-25-12-21(2-3-28(25)40-41-31)23-9-20(14-36-16-23)17-42-7-5-32(34,35)18-42/h2-4,6,8-14,16,38-39H,5,7,15,17-18H2,1H3,(H,40,41).
What are the key properties of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 631.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137313141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).