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

C27H21FN6O2S — CID 137088122

IUPACN-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)cc45)cc23)c1
InChIInChI=1S/C27H21FN6O2S/c1-37(35,36)31-15-16-10-19(12-20(28)11-16)26-22-14-25(32-23(22)6-9-30-26)27-21-13-18(2-3-24(21)33-34-27)17-4-7-29-8-5-17/h2-14,31-32H,15H2,1H3,(H,33,34)
InChIKeyCRRMUNPQBTURKI-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.02
Rot. Bonds6

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

N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137088122) has the molecular formula C27H21FN6O2S and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137088122
Molecular FormulaC27H21FN6O2S
Molecular Weight512.57 g/mol
Exact Mass512.14
IUPAC NameN-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)cc45)cc23)c1
InChIInChI=1S/C27H21FN6O2S/c1-37(35,36)31-15-16-10-19(12-20(28)11-16)26-22-14-25(32-23(22)6-9-30-26)27-21-13-18(2-3-24(21)33-34-27)17-4-7-29-8-5-17/h2-14,31-32H,15H2,1H3,(H,33,34)
InChIKeyCRRMUNPQBTURKI-UHFFFAOYSA-N
XLogP5.02
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 137088122) is N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is CRRMUNPQBTURKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2S/c1-37(35,36)31-15-16-10-19(12-20(28)11-16)26-22-14-25(32-23(22)6-9-30-26)27-21-13-18(2-3-24(21)33-34-27)17-4-7-29-8-5-17/h2-14,31-32H,15H2,1H3,(H,33,34).
What are the key properties of N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 512.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137088122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).