N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C27H30F4N6O4 — CID 175566173

IUPACN-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NC(c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1)C1CCC(F)(F)CO1
InChIInChI=1S/C27H30F4N6O4/c1-13-21(37-41-36-13)25(39)35-23(19-6-7-26(28,29)12-40-19)24-32-17-5-4-16(9-18(17)33-24)22(15-2-3-15)34-20(38)8-14-10-27(30,31)11-14/h4-5,9,14-15,19,22-23H,2-3,6-8,10-12H2,1H3,(H,32,33)(H,34,38)(H,35,39)
InChIKeyGZTRJITXCNYKKP-UHFFFAOYSA-N
MW578.57 g/mol
LogP4.54
Rot. Bonds9

About N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175566173) has the molecular formula C27H30F4N6O4 and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID175566173
Molecular FormulaC27H30F4N6O4
Molecular Weight578.57 g/mol
Exact Mass578.23
IUPAC NameN-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NC(c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1)C1CCC(F)(F)CO1
InChIInChI=1S/C27H30F4N6O4/c1-13-21(37-41-36-13)25(39)35-23(19-6-7-26(28,29)12-40-19)24-32-17-5-4-16(9-18(17)33-24)22(15-2-3-15)34-20(38)8-14-10-27(30,31)11-14/h4-5,9,14-15,19,22-23H,2-3,6-8,10-12H2,1H3,(H,32,33)(H,34,38)(H,35,39)
InChIKeyGZTRJITXCNYKKP-UHFFFAOYSA-N
XLogP4.54
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175565984
N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566063
N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777805
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166822384
4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 175565944
3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 172509335
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide
CID 167245730
N-[(S)-(4,4-difluorocyclohexyl)-(1H-imidazol-2-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175864479
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
CID 167246189
N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 170193017
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-hydroxypropan-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 166500667
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 171777726

Frequently Asked Questions

What is the IUPAC name of N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 175566173) is N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)NC(c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1)C1CCC(F)(F)CO1.
What is the InChIKey of N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GZTRJITXCNYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O4/c1-13-21(37-41-36-13)25(39)35-23(19-6-7-26(28,29)12-40-19)24-32-17-5-4-16(9-18(17)33-24)22(15-2-3-15)34-20(38)8-14-10-27(30,31)11-14/h4-5,9,14-15,19,22-23H,2-3,6-8,10-12H2,1H3,(H,32,33)(H,34,38)(H,35,39).
What are the key properties of N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175566173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).