4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

C34H42F5N7O5 — CID 177144580

IUPAC4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@H](NC(=O)C(C)(F)F)[C@@H](C)c2ccc(NC(=O)C(NC(=O)c3nonc3C3CC3)C3CCC(=C(F)F)CC3)c(F)c2)CCN1C
InChIInChI=1S/C34H42F5N7O5/c1-17-16-46(14-13-45(17)4)32(49)25(42-33(50)34(3,38)39)18(2)22-11-12-24(23(35)15-22)40-30(47)27(20-7-9-21(10-8-20)29(36)37)41-31(48)28-26(19-5-6-19)43-51-44-28/h11-12,15,17-20,25,27H,5-10,13-14,16H2,1-4H3,(H,40,47)(H,41,48)(H,42,50)/t17-,18+,25-,27?/m1/s1
InChIKeyHVGPGSMUIMAVCV-AVZPOWEYSA-N
MW723.74 g/mol
LogP4.57
Rot. Bonds11

About 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177144580) has the molecular formula C34H42F5N7O5 and a molecular weight of 723.74 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID177144580
Molecular FormulaC34H42F5N7O5
Molecular Weight723.74 g/mol
Exact Mass723.32
IUPAC Name4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@H](NC(=O)C(C)(F)F)[C@@H](C)c2ccc(NC(=O)C(NC(=O)c3nonc3C3CC3)C3CCC(=C(F)F)CC3)c(F)c2)CCN1C
InChIInChI=1S/C34H42F5N7O5/c1-17-16-46(14-13-45(17)4)32(49)25(42-33(50)34(3,38)39)18(2)22-11-12-24(23(35)15-22)40-30(47)27(20-7-9-21(10-8-20)29(36)37)41-31(48)28-26(19-5-6-19)43-51-44-28/h11-12,15,17-20,25,27H,5-10,13-14,16H2,1-4H3,(H,40,47)(H,41,48)(H,42,50)/t17-,18+,25-,27?/m1/s1
InChIKeyHVGPGSMUIMAVCV-AVZPOWEYSA-N
XLogP4.57
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.74
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

(4-Methyl-1,2,5-oxadiazol-3-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 24791309
N-(3,4-dimethylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinamine
CID 45209074
US20250154138, Example 116
CID 176332178
US20250154138, Example 138
CID 176332186
US20250154138, Example 190
CID 176332203
US20250154138, Example 191
CID 176332220
US20250154138, Example 185
CID 176332232
US20250154138, Example 210
CID 176332233
US20250154138, Example 213
CID 176332318
US20250154138, Example 181
CID 176332342
US20250154138, Example 273
CID 176332347
US20250154138, Example 178
CID 176332352

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (CID 177144580) is 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is C[C@@H]1CN(C(=O)[C@H](NC(=O)C(C)(F)F)[C@@H](C)c2ccc(NC(=O)C(NC(=O)c3nonc3C3CC3)C3CCC(=C(F)F)CC3)c(F)c2)CCN1C.
What is the InChIKey of 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is HVGPGSMUIMAVCV-AVZPOWEYSA-N. The full InChI is InChI=1S/C34H42F5N7O5/c1-17-16-46(14-13-45(17)4)32(49)25(42-33(50)34(3,38)39)18(2)22-11-12-24(23(35)15-22)40-30(47)27(20-7-9-21(10-8-20)29(36)37)41-31(48)28-26(19-5-6-19)43-51-44-28/h11-12,15,17-20,25,27H,5-10,13-14,16H2,1-4H3,(H,40,47)(H,41,48)(H,42,50)/t17-,18+,25-,27?/m1/s1.
What are the key properties of 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 723.74 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[1-[4-(difluoromethylidene)cyclohexyl]-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177144580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).