5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid

C25H22F3N7O4 — CID 175604253

IUPAC5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid
SMILESCc1nc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(C3(C#N)CC3)c2)cnc1C(=O)O
InChIInChI=1S/C25H22F3N7O4/c1-12-19(23(37)38)30-10-18(31-12)35-21(33-20(34-35)14-3-4-14)13(2)32-22(36)15-7-16(24(11-29)5-6-24)9-17(8-15)39-25(26,27)28/h7-10,13-14H,3-6H2,1-2H3,(H,32,36)(H,37,38)/t13-/m0/s1
InChIKeyCNVMOYBEMOLJKV-ZDUSSCGKSA-N
MW541.49 g/mol
LogP3.89
Rot. Bonds8

About 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid

5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid (PubChem CID 175604253) has the molecular formula C25H22F3N7O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid
PubChem CID175604253
Molecular FormulaC25H22F3N7O4
Molecular Weight541.49 g/mol
Exact Mass541.17
IUPAC Name5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid
SMILESCc1nc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(C3(C#N)CC3)c2)cnc1C(=O)O
InChIInChI=1S/C25H22F3N7O4/c1-12-19(23(37)38)30-10-18(31-12)35-21(33-20(34-35)14-3-4-14)13(2)32-22(36)15-7-16(24(11-29)5-6-24)9-17(8-15)39-25(26,27)28/h7-10,13-14H,3-6H2,1-2H3,(H,32,36)(H,37,38)/t13-/m0/s1
InChIKeyCNVMOYBEMOLJKV-ZDUSSCGKSA-N
XLogP3.89
TPSA155.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604272
2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744776
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629
2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744752
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491
5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604256
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 167323608
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167376966
N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930600
3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167323604
3-chloro-5-(2-cyanopropan-2-yl)-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156832663

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid?
The IUPAC name of 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid (CID 175604253) is 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid is Cc1nc(-n2nc(C3CC3)nc2[C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(C3(C#N)CC3)c2)cnc1C(=O)O.
What is the InChIKey of 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid?
The InChIKey is CNVMOYBEMOLJKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F3N7O4/c1-12-19(23(37)38)30-10-18(31-12)35-21(33-20(34-35)14-3-4-14)13(2)32-22(36)15-7-16(24(11-29)5-6-24)9-17(8-15)39-25(26,27)28/h7-10,13-14H,3-6H2,1-2H3,(H,32,36)(H,37,38)/t13-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid?
5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid has a molecular weight of 541.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 175604253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).