3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide

C32H30F2N4O4 — CID 170021720

IUPAC3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1
InChIInChI=1S/C32H30F2N4O4/c1-16-13-35-17(2)26(16)18-5-7-20(8-6-18)36-31(40)29(37-30(39)22-14-42-38-28(22)19-3-4-19)27-21-11-23(33)24(34)12-25(21)41-15-32(27)9-10-32/h5-8,11-12,14,19,27,29H,3-4,9-10,13,15H2,1-2H3,(H,36,40)(H,37,39)/t27?,29-/m0/s1
InChIKeyLTDJMORMSIMCJC-ACEFPKFPSA-N
MW572.61 g/mol
LogP5.77
Rot. Bonds7

About 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide

3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 170021720) has the molecular formula C32H30F2N4O4 and a molecular weight of 572.61 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
PubChem CID170021720
Molecular FormulaC32H30F2N4O4
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Name3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1
InChIInChI=1S/C32H30F2N4O4/c1-16-13-35-17(2)26(16)18-5-7-20(8-6-18)36-31(40)29(37-30(39)22-14-42-38-28(22)19-3-4-19)27-21-11-23(33)24(34)12-25(21)41-15-32(27)9-10-32/h5-8,11-12,14,19,27,29H,3-4,9-10,13,15H2,1-2H3,(H,36,40)(H,37,39)/t27?,29-/m0/s1
InChIKeyLTDJMORMSIMCJC-ACEFPKFPSA-N
XLogP5.77
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 170021720) is 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is CC1=NCC(C)=C1c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1.
What is the InChIKey of 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is LTDJMORMSIMCJC-ACEFPKFPSA-N. The full InChI is InChI=1S/C32H30F2N4O4/c1-16-13-35-17(2)26(16)18-5-7-20(8-6-18)36-31(40)29(37-30(39)22-14-42-38-28(22)19-3-4-19)27-21-11-23(33)24(34)12-25(21)41-15-32(27)9-10-32/h5-8,11-12,14,19,27,29H,3-4,9-10,13,15H2,1-2H3,(H,36,40)(H,37,39)/t27?,29-/m0/s1.
What are the key properties of 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170021720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).