4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

C31H29F2N5O4 — CID 170021672

About 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021672) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 170021672
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C2CC2)C2c3c(F)cc(F)cc3OCC23CC3)cc1
• InChI: InChI=1S/C31H29F2N5O4/c1-15-13-34-16(2)23(15)17-5-7-20(8-6-17)35-29(39)27(36-30(40)28-26(18-3-4-18)37-42-38-28)25-24-21(33)11-19(32)12-22(24)41-14-31(25)9-10-31/h5-8,11-12,18,25,27H,3-4,9-10,13-14H2,1-2H3,(H,35,39)(H,36,40)/t25?,27-/m0/s1
• InChIKey: NRIRZCHBTKQZIL-GPNIZQGCSA-N
• XLogP: 5.17
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (CID 170021672) is 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C2CC2)C2c3c(F)cc(F)cc3OCC23CC3)cc1.

What is the InChIKey of 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is NRIRZCHBTKQZIL-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-15-13-34-16(2)23(15)17-5-7-20(8-6-17)35-29(39)27(36-30(40)28-26(18-3-4-18)37-42-38-28)25-24-21(33)11-19(32)12-22(24)41-14-31(25)9-10-31/h5-8,11-12,18,25,27H,3-4,9-10,13-14H2,1-2H3,(H,35,39)(H,36,40)/t25?,27-/m0/s1.

What are the key properties of 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?

4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[(1S)-1-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).