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

C34H31FN6O2S — CID 137087577

IUPACN-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cc#cc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H31FN6O2S/c1-44(42,43)37-18-23-13-26(15-27(35)14-23)30-19-36-20-33-28(30)17-32(38-33)34-29-16-25(8-9-31(29)39-40-34)24-7-5-6-22(12-24)21-41-10-3-2-4-11-41/h7-9,12-17,19-20,37-38H,2-4,10-11,18,21H2,1H3,(H,39,40)
InChIKeyPLJFSQKLIYUMLN-UHFFFAOYSA-N
MW606.73 g/mol
LogP6.21
Rot. Bonds8

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

N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137087577) has the molecular formula C34H31FN6O2S and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137087577
Molecular FormulaC34H31FN6O2S
Molecular Weight606.73 g/mol
Exact Mass606.22
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cc#cc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H31FN6O2S/c1-44(42,43)37-18-23-13-26(15-27(35)14-23)30-19-36-20-33-28(30)17-32(38-33)34-29-16-25(8-9-31(29)39-40-34)24-7-5-6-22(12-24)21-41-10-3-2-4-11-41/h7-9,12-17,19-20,37-38H,2-4,10-11,18,21H2,1H3,(H,39,40)
InChIKeyPLJFSQKLIYUMLN-UHFFFAOYSA-N
XLogP6.21
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 137087577) is N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cc#cc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is PLJFSQKLIYUMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2S/c1-44(42,43)37-18-23-13-26(15-27(35)14-23)30-19-36-20-33-28(30)17-32(38-33)34-29-16-25(8-9-31(29)39-40-34)24-7-5-6-22(12-24)21-41-10-3-2-4-11-41/h7-9,12-17,19-20,37-38H,2-4,10-11,18,21H2,1H3,(H,39,40).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 606.73 g/mol, XLogP of 6.21, 8 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-[5-(piperidin-1-ylmethyl)cyclohexa-1,5-dien-3-yn-1-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137087577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).