2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C31H23F2N5O3S — CID 74538916

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(Cn5cccn5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H23F2N5O3S/c1-41-31-29(37-42(39,40)30-10-8-24(32)17-27(30)33)16-23(18-35-31)22-7-9-28-26(15-22)25(11-13-34-28)21-5-3-20(4-6-21)19-38-14-2-12-36-38/h2-18,37H,19H2,1H3
InChIKeyMGJLRASXFUHARL-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.30
Rot. Bonds8

About 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 74538916) has the molecular formula C31H23F2N5O3S and a molecular weight of 583.62 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID74538916
Molecular FormulaC31H23F2N5O3S
Molecular Weight583.62 g/mol
Exact Mass583.15
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(Cn5cccn5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H23F2N5O3S/c1-41-31-29(37-42(39,40)30-10-8-24(32)17-27(30)33)16-23(18-35-31)22-7-9-28-26(15-22)25(11-13-34-28)21-5-3-20(4-6-21)19-38-14-2-12-36-38/h2-18,37H,19H2,1H3
InChIKeyMGJLRASXFUHARL-UHFFFAOYSA-N
XLogP6.30
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 74538916) is 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(-c4ccc(Cn5cccn5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is MGJLRASXFUHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N5O3S/c1-41-31-29(37-42(39,40)30-10-8-24(32)17-27(30)33)16-23(18-35-31)22-7-9-28-26(15-22)25(11-13-34-28)21-5-3-20(4-6-21)19-38-14-2-12-36-38/h2-18,37H,19H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 583.62 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).