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

C30H27F3N6O4 — CID 168852118

IUPAC3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C30H27F3N6O4/c1-13-23(14(2)38-37-13)26-21(33)7-16(10-34-26)35-29(41)27(36-28(40)18-11-43-39-25(18)15-3-4-15)24-17-8-19(31)20(32)9-22(17)42-12-30(24)5-6-30/h7-11,15,24,27H,3-6,12H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t24?,27-/m0/s1
InChIKeyIRFQWXHNJGIZSO-WKDCXCOVSA-N
MW592.58 g/mol
LogP5.06
Rot. Bonds7

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

3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 168852118) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
PubChem CID168852118
Molecular FormulaC30H27F3N6O4
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C30H27F3N6O4/c1-13-23(14(2)38-37-13)26-21(33)7-16(10-34-26)35-29(41)27(36-28(40)18-11-43-39-25(18)15-3-4-15)24-17-8-19(31)20(32)9-22(17)42-12-30(24)5-6-30/h7-11,15,24,27H,3-6,12H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t24?,27-/m0/s1
InChIKeyIRFQWXHNJGIZSO-WKDCXCOVSA-N
XLogP5.06
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 168852118) is 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is Cc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1F.
What is the InChIKey of 3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is IRFQWXHNJGIZSO-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-13-23(14(2)38-37-13)26-21(33)7-16(10-34-26)35-29(41)27(36-28(40)18-11-43-39-25(18)15-3-4-15)24-17-8-19(31)20(32)9-22(17)42-12-30(24)5-6-30/h7-11,15,24,27H,3-6,12H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t24?,27-/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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
3-cyclopropyl-N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 168852118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).