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

C31H29F2N5O4 — CID 168852119

IUPAC3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1
InChIInChI=1S/C31H29F2N5O4/c1-15-25(16(2)37-36-15)17-5-7-19(8-6-17)34-30(40)28(35-29(39)21-13-42-38-27(21)18-3-4-18)26-20-11-22(32)23(33)12-24(20)41-14-31(26)9-10-31/h5-8,11-13,18,26,28H,3-4,9-10,14H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/t26?,28-/m0/s1
InChIKeyRUGUVQYCVCIHGV-RXBHZZDJSA-N
MW573.60 g/mol
LogP5.53
Rot. Bonds7

About 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 168852119) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 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-1H-pyrazol-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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
PubChem CID168852119
Molecular FormulaC31H29F2N5O4
Molecular Weight573.60 g/mol
Exact Mass573.22
IUPAC Name3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1
InChIInChI=1S/C31H29F2N5O4/c1-15-25(16(2)37-36-15)17-5-7-19(8-6-17)34-30(40)28(35-29(39)21-13-42-38-27(21)18-3-4-18)26-20-11-22(32)23(33)12-24(20)41-14-31(26)9-10-31/h5-8,11-13,18,26,28H,3-4,9-10,14H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/t26?,28-/m0/s1
InChIKeyRUGUVQYCVCIHGV-RXBHZZDJSA-N
XLogP5.53
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 55.53
H-Bond Donors ≤ 53
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-1H-pyrazol-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-1H-pyrazol-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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 168852119) is 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-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-1H-pyrazol-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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is Cc1n[nH]c(C)c1-c1ccc(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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is RUGUVQYCVCIHGV-RXBHZZDJSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-15-25(16(2)37-36-15)17-5-7-19(8-6-17)34-30(40)28(35-29(39)21-13-42-38-27(21)18-3-4-18)26-20-11-22(32)23(33)12-24(20)41-14-31(26)9-10-31/h5-8,11-13,18,26,28H,3-4,9-10,14H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/t26?,28-/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-1H-pyrazol-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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 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-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 168852119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).