4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide

C27H28F4N6O2 — CID 173145203

IUPAC4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C(N)=O)c1C(=O)N1CC2CN(CCCc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C27H28F4N6O2/c1-16-23(24(25(32)38)37(34-16)22-8-7-20(11-33-22)27(29,30)31)26(39)36-14-18-12-35(13-19(18)15-36)9-3-5-17-4-2-6-21(28)10-17/h2,4,6-8,10-11,18-19H,3,5,9,12-15H2,1H3,(H2,32,38)/t18-,19?/m0/s1
InChIKeyWOYXVSWSJKBRRT-OYKVQYDMSA-N
MW544.55 g/mol
LogP3.47
Rot. Bonds7

About 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide

4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 173145203) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID173145203
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C(N)=O)c1C(=O)N1CC2CN(CCCc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C27H28F4N6O2/c1-16-23(24(25(32)38)37(34-16)22-8-7-20(11-33-22)27(29,30)31)26(39)36-14-18-12-35(13-19(18)15-36)9-3-5-17-4-2-6-21(28)10-17/h2,4,6-8,10-11,18-19H,3,5,9,12-15H2,1H3,(H2,32,38)/t18-,19?/m0/s1
InChIKeyWOYXVSWSJKBRRT-OYKVQYDMSA-N
XLogP3.47
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 173145203) is 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide is Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C(N)=O)c1C(=O)N1CC2CN(CCCc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is WOYXVSWSJKBRRT-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-16-23(24(25(32)38)37(34-16)22-8-7-20(11-33-22)27(29,30)31)26(39)36-14-18-12-35(13-19(18)15-36)9-3-5-17-4-2-6-21(28)10-17/h2,4,6-8,10-11,18-19H,3,5,9,12-15H2,1H3,(H2,32,38)/t18-,19?/m0/s1.
What are the key properties of 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 173145203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).