N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H26F2N6O4 — CID 168852157

IUPACN-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1c2ccc(F)c(F)c2OCC12CC2
InChIInChI=1S/C28H26F2N6O4/c1-13-20(14(2)34-33-13)16-4-6-17(7-5-16)31-27(38)24(32-26(37)23-15(3)35-40-36-23)21-18-8-9-19(29)22(30)25(18)39-12-28(21)10-11-28/h4-9,21,24H,10-12H2,1-3H3,(H,31,38)(H,32,37)(H,33,34)/t21?,24-/m0/s1
InChIKeyBPNLSWQYSIMMHJ-FHZUCYEKSA-N
MW548.55 g/mol
LogP4.36
Rot. Bonds6

About N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 168852157) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID168852157
Molecular FormulaC28H26F2N6O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC NameN-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1c2ccc(F)c(F)c2OCC12CC2
InChIInChI=1S/C28H26F2N6O4/c1-13-20(14(2)34-33-13)16-4-6-17(7-5-16)31-27(38)24(32-26(37)23-15(3)35-40-36-23)21-18-8-9-19(29)22(30)25(18)39-12-28(21)10-11-28/h4-9,21,24H,10-12H2,1-3H3,(H,31,38)(H,32,37)(H,33,34)/t21?,24-/m0/s1
InChIKeyBPNLSWQYSIMMHJ-FHZUCYEKSA-N
XLogP4.36
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

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]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 168852227
N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 168852163
N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 170021664
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-fluoroanilino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 168852093
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
4-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]-1,2,5-oxadiazole-3-carboxamide
CID 168852104
N-[(1S)-1-(5,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170021698
N-[(1S)-2-[4-(3,5-dimethyl-2H-pyrrol-4-yl)anilino]-1-(6-fluorospiro[2,4-dihydropyrano[2,3-b]pyridine-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 170021739
N-[(1S)-1-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-(2-methoxyethyl)-1,2-oxazole-4-carboxamide
CID 170024257
N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(6-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170023856
N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-3-pyridinyl]amino]-1-(7-fluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 168852062
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 168852157) is N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1c2ccc(F)c(F)c2OCC12CC2.
What is the InChIKey of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is BPNLSWQYSIMMHJ-FHZUCYEKSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c1-13-20(14(2)34-33-13)16-4-6-17(7-5-16)31-27(38)24(32-26(37)23-15(3)35-40-36-23)21-18-8-9-19(29)22(30)25(18)39-12-28(21)10-11-28/h4-9,21,24H,10-12H2,1-3H3,(H,31,38)(H,32,37)(H,33,34)/t21?,24-/m0/s1.
What are the key properties of N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(7,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 168852157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).