N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C32H31F4N5O6S — CID 11505767

IUPACN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C32H31F4N5O6S/c1-5-14-37-29(42)18(2)38-30(43)22-16-20(47-3)11-13-25(22)41-26(17-28(40-41)32(34,35)36)31(44)39-24-12-10-19(15-23(24)33)21-8-6-7-9-27(21)48(4,45)46/h6-13,15-18H,5,14H2,1-4H3,(H,37,42)(H,38,43)(H,39,44)/t18-/m0/s1
InChIKeyXKXOWESQEPCGQI-SFHVURJKSA-N
MW689.69 g/mol
LogP5.01
Rot. Bonds11

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11505767) has the molecular formula C32H31F4N5O6S and a molecular weight of 689.69 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11505767
Molecular FormulaC32H31F4N5O6S
Molecular Weight689.69 g/mol
Exact Mass689.19
IUPAC NameN-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C32H31F4N5O6S/c1-5-14-37-29(42)18(2)38-30(43)22-16-20(47-3)11-13-25(22)41-26(17-28(40-41)32(34,35)36)31(44)39-24-12-10-19(15-23(24)33)21-8-6-7-9-27(21)48(4,45)46/h6-13,15-18H,5,14H2,1-4H3,(H,37,42)(H,38,43)(H,39,44)/t18-/m0/s1
InChIKeyXKXOWESQEPCGQI-SFHVURJKSA-N
XLogP5.01
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11505767) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCNC(=O)[C@H](C)NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.
What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XKXOWESQEPCGQI-SFHVURJKSA-N. The full InChI is InChI=1S/C32H31F4N5O6S/c1-5-14-37-29(42)18(2)38-30(43)22-16-20(47-3)11-13-25(22)41-26(17-28(40-41)32(34,35)36)31(44)39-24-12-10-19(15-23(24)33)21-8-6-7-9-27(21)48(4,45)46/h6-13,15-18H,5,14H2,1-4H3,(H,37,42)(H,38,43)(H,39,44)/t18-/m0/s1.
What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 689.69 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11505767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).