N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide

C29H32F4N6O2 — CID 69176604

IUPACN-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide
SMILESCC(=O)NC(CCN1CC2CN(C(=O)c3c(C)nn(-c4ccc(C(F)(F)F)cn4)c3C)C[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C29H32F4N6O2/c1-17-27(18(2)39(36-17)26-8-7-23(12-34-26)29(31,32)33)28(41)38-15-21-13-37(14-22(21)16-38)10-9-25(35-19(3)40)20-5-4-6-24(30)11-20/h4-8,11-12,21-22,25H,9-10,13-16H2,1-3H3,(H,35,40)/t21-,22?,25?/m0/s1
InChIKeyHJUBYAPATCCFGU-LBXYRFPKSA-N
MW572.61 g/mol
LogP4.31
Rot. Bonds7

About N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide

N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide (PubChem CID 69176604) has the molecular formula C29H32F4N6O2 and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide
PubChem CID69176604
Molecular FormulaC29H32F4N6O2
Molecular Weight572.61 g/mol
Exact Mass572.25
IUPAC NameN-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide
SMILESCC(=O)NC(CCN1CC2CN(C(=O)c3c(C)nn(-c4ccc(C(F)(F)F)cn4)c3C)C[C@@H]2C1)c1cccc(F)c1
InChIInChI=1S/C29H32F4N6O2/c1-17-27(18(2)39(36-17)26-8-7-23(12-34-26)29(31,32)33)28(41)38-15-21-13-37(14-22(21)16-38)10-9-25(35-19(3)40)20-5-4-6-24(30)11-20/h4-8,11-12,21-22,25H,9-10,13-16H2,1-3H3,(H,35,40)/t21-,22?,25?/m0/s1
InChIKeyHJUBYAPATCCFGU-LBXYRFPKSA-N
XLogP4.31
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide?
The IUPAC name of N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide (CID 69176604) is N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide.
What is the SMILES notation for N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide?
The canonical SMILES for N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide is CC(=O)NC(CCN1CC2CN(C(=O)c3c(C)nn(-c4ccc(C(F)(F)F)cn4)c3C)C[C@@H]2C1)c1cccc(F)c1.
What is the InChIKey of N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide?
The InChIKey is HJUBYAPATCCFGU-LBXYRFPKSA-N. The full InChI is InChI=1S/C29H32F4N6O2/c1-17-27(18(2)39(36-17)26-8-7-23(12-34-26)29(31,32)33)28(41)38-15-21-13-37(14-22(21)16-38)10-9-25(35-19(3)40)20-5-4-6-24(30)11-20/h4-8,11-12,21-22,25H,9-10,13-16H2,1-3H3,(H,35,40)/t21-,22?,25?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide?
N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide has a molecular weight of 572.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]acetamide is sourced from PubChem (CID 69176604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).