1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C37H31F4N5O8S — CID 11621941

IUPAC1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C37H31F4N5O8S/c1-20(34(47)42-18-21-8-13-30-31(14-21)54-19-53-30)43-35(48)25-16-23(52-2)10-12-28(25)46-29(17-33(45-46)37(39,40)41)36(49)44-27-11-9-22(15-26(27)38)24-6-4-5-7-32(24)55(3,50)51/h4-17,20H,18-19H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)/t20-/m0/s1
InChIKeyMZOCJIYKWPWOJP-FQEVSTJZSA-N
MW781.74 g/mol
LogP5.53
Rot. Bonds11

About 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11621941) has the molecular formula C37H31F4N5O8S and a molecular weight of 781.74 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11621941
Molecular FormulaC37H31F4N5O8S
Molecular Weight781.74 g/mol
Exact Mass781.18
IUPAC Name1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C37H31F4N5O8S/c1-20(34(47)42-18-21-8-13-30-31(14-21)54-19-53-30)43-35(48)25-16-23(52-2)10-12-28(25)46-29(17-33(45-46)37(39,40)41)36(49)44-27-11-9-22(15-26(27)38)24-6-4-5-7-32(24)55(3,50)51/h4-17,20H,18-19H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)/t20-/m0/s1
InChIKeyMZOCJIYKWPWOJP-FQEVSTJZSA-N
XLogP5.53
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.74
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11621941) is 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MZOCJIYKWPWOJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C37H31F4N5O8S/c1-20(34(47)42-18-21-8-13-30-31(14-21)54-19-53-30)43-35(48)25-16-23(52-2)10-12-28(25)46-29(17-33(45-46)37(39,40)41)36(49)44-27-11-9-22(15-26(27)38)24-6-4-5-7-32(24)55(3,50)51/h4-17,20H,18-19H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)/t20-/m0/s1.
What are the key properties of 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 781.74 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11621941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).