N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide

C35H34FN5O2S — CID 137088427

IUPACN-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H34FN5O2S/c1-44(42,43)37-21-24-16-27(18-28(36)17-24)29-9-6-10-32-30(29)20-34(38-32)35-31-19-26(11-12-33(31)39-40-35)25-8-5-7-23(15-25)22-41-13-3-2-4-14-41/h5-12,15-20,37-38H,2-4,13-14,21-22H2,1H3,(H,39,40)
InChIKeyXGNRQZJFZACSGQ-UHFFFAOYSA-N
MW607.76 g/mol
LogP7.22
Rot. Bonds8

About N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137088427) has the molecular formula C35H34FN5O2S and a molecular weight of 607.76 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137088427
Molecular FormulaC35H34FN5O2S
Molecular Weight607.76 g/mol
Exact Mass607.24
IUPAC NameN-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H34FN5O2S/c1-44(42,43)37-21-24-16-27(18-28(36)17-24)29-9-6-10-32-30(29)20-34(38-32)35-31-19-26(11-12-33(31)39-40-35)25-8-5-7-23(15-25)22-41-13-3-2-4-14-41/h5-12,15-20,37-38H,2-4,13-14,21-22H2,1H3,(H,39,40)
InChIKeyXGNRQZJFZACSGQ-UHFFFAOYSA-N
XLogP7.22
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide (CID 137088427) is N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is XGNRQZJFZACSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O2S/c1-44(42,43)37-21-24-16-27(18-28(36)17-24)29-9-6-10-32-30(29)20-34(38-32)35-31-19-26(11-12-33(31)39-40-35)25-8-5-7-23(15-25)22-41-13-3-2-4-14-41/h5-12,15-20,37-38H,2-4,13-14,21-22H2,1H3,(H,39,40).
What are the key properties of N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 607.76 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[3-(piperidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).