(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide

C25H28F3N7O4 — CID 171791063

IUPAC(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide
SMILESCOC[C@H](c1ccnc(NC(=O)[C@H]2NC(c3nonc3C)=C3CC3C2C2CC2)c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C25H28F3N7O4/c1-11-20(34-39-33-11)21-15-8-14(15)19(12-3-4-12)22(32-21)23(36)31-18-7-13(5-6-29-18)16(10-38-2)35-9-17(25(26,27)28)30-24(35)37/h5-7,12,14,16-17,19,22,32H,3-4,8-10H2,1-2H3,(H,30,37)(H,29,31,36)/t14?,16-,17+,19?,22+/m1/s1
InChIKeyUAWWLAXCLYZRAR-JQFSFDHASA-N
MW547.54 g/mol
LogP2.78
Rot. Bonds8

About (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide

(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide (PubChem CID 171791063) has the molecular formula C25H28F3N7O4 and a molecular weight of 547.54 g/mol. Its IUPAC name is (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide.

Molecular Properties

Compound Name(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide
PubChem CID171791063
Molecular FormulaC25H28F3N7O4
Molecular Weight547.54 g/mol
Exact Mass547.22
IUPAC Name(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide
SMILESCOC[C@H](c1ccnc(NC(=O)[C@H]2NC(c3nonc3C)=C3CC3C2C2CC2)c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C25H28F3N7O4/c1-11-20(34-39-33-11)21-15-8-14(15)19(12-3-4-12)22(32-21)23(36)31-18-7-13(5-6-29-18)16(10-38-2)35-9-17(25(26,27)28)30-24(35)37/h5-7,12,14,16-17,19,22,32H,3-4,8-10H2,1-2H3,(H,30,37)(H,29,31,36)/t14?,16-,17+,19?,22+/m1/s1
InChIKeyUAWWLAXCLYZRAR-JQFSFDHASA-N
XLogP2.78
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide with MolForge

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Related Compounds

(2S)-2-amino-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanamide
CID 171791017
2,2-difluoro-N-[2-[[4-[2-methoxy-1-[(4R)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 171790875
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 178028471
N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 177253658
N-[(2S,6S)-1-[[4-[2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-6-methyl-1-oxononan-2-yl]-2-methylpyrazole-3-carboxamide
CID 171790493
2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one
CID 178028501
2-ethyl-N-[(1S)-1-(3-fluorophenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]pyrazole-3-carboxamide
CID 178028554
4-cyclopropyl-N-[(1S)-2-[[4-[2-hydroxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
CID 171790666
(2R)-2-[[hydroxy-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-N-[4-[1-[(4S)-2-hydroxy-4-(trifluoromethyl)imidazolidin-1-yl]-2-methoxyethyl]-2-pyridinyl]-2-(4-methylcyclohexyl)acetamide
CID 171790597
N-[(1S)-1-(4-chlorophenyl)-2-[[4-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-2-pyridinyl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 178028510
N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 172815621
tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate
CID 171791040

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide?
The IUPAC name of (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide (CID 171791063) is (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide.
What is the SMILES notation for (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide?
The canonical SMILES for (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide is COC[C@H](c1ccnc(NC(=O)[C@H]2NC(c3nonc3C)=C3CC3C2C2CC2)c1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide?
The InChIKey is UAWWLAXCLYZRAR-JQFSFDHASA-N. The full InChI is InChI=1S/C25H28F3N7O4/c1-11-20(34-39-33-11)21-15-8-14(15)19(12-3-4-12)22(32-21)23(36)31-18-7-13(5-6-29-18)16(10-38-2)35-9-17(25(26,27)28)30-24(35)37/h5-7,12,14,16-17,19,22,32H,3-4,8-10H2,1-2H3,(H,30,37)(H,29,31,36)/t14?,16-,17+,19?,22+/m1/s1.
What are the key properties of (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide?
(4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyclopropyl-N-[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)-3-azabicyclo[4.1.0]hept-1-ene-4-carboxamide is sourced from PubChem (CID 171791063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).