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

C33H31FN6O2S — CID 137115511

IUPACN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H31FN6O2S/c1-43(41,42)36-18-21-11-24(14-26(34)13-21)27-5-4-6-30-28(27)16-32(37-30)33-29-15-23(7-8-31(29)38-39-33)25-12-22(17-35-19-25)20-40-9-2-3-10-40/h4-8,11-17,19,36-37H,2-3,9-10,18,20H2,1H3,(H,38,39)
InChIKeyYUSCOLJPNFPDPD-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.22
Rot. Bonds8

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

N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137115511) has the molecular formula C33H31FN6O2S and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137115511
Molecular FormulaC33H31FN6O2S
Molecular Weight594.72 g/mol
Exact Mass594.22
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H31FN6O2S/c1-43(41,42)36-18-21-11-24(14-26(34)13-21)27-5-4-6-30-28(27)16-32(37-30)33-29-15-23(7-8-31(29)38-39-33)25-12-22(17-35-19-25)20-40-9-2-3-10-40/h4-8,11-17,19,36-37H,2-3,9-10,18,20H2,1H3,(H,38,39)
InChIKeyYUSCOLJPNFPDPD-UHFFFAOYSA-N
XLogP6.22
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.22
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-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide (CID 137115511) is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is YUSCOLJPNFPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O2S/c1-43(41,42)36-18-21-11-24(14-26(34)13-21)27-5-4-6-30-28(27)16-32(37-30)33-29-15-23(7-8-31(29)38-39-33)25-12-22(17-35-19-25)20-40-9-2-3-10-40/h4-8,11-17,19,36-37H,2-3,9-10,18,20H2,1H3,(H,38,39).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 594.72 g/mol, XLogP of 6.22, 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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137115511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).