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

C30H30F2N6O4 — CID 168852093

IUPACN-[(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
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3ccc(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C30H30F2N6O4/c1-14(2)25-27(38-42-37-25)29(40)34-26(24-20-7-5-17(31)11-22(20)41-13-30(24)9-10-30)28(39)33-18-6-8-19(21(32)12-18)23-15(3)35-36-16(23)4/h5-8,11-12,14,24,26H,9-10,13H2,1-4H3,(H,33,39)(H,34,40)(H,35,36)/t24?,26-/m0/s1
InChIKeyVFMDANIVXNBPFD-JKGBFCRXSA-N
MW576.60 g/mol
LogP5.17
Rot. Bonds7

About 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

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 (PubChem CID 168852093) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID168852093
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC NameN-[(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
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3ccc(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C30H30F2N6O4/c1-14(2)25-27(38-42-37-25)29(40)34-26(24-20-7-5-17(31)11-22(20)41-13-30(24)9-10-30)28(39)33-18-6-8-19(21(32)12-18)23-15(3)35-36-16(23)4/h5-8,11-12,14,24,26H,9-10,13H2,1-4H3,(H,33,39)(H,34,40)(H,35,36)/t24?,26-/m0/s1
InChIKeyVFMDANIVXNBPFD-JKGBFCRXSA-N
XLogP5.17
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-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
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-(5,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 170021673
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-(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
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)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 170021674
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3ccc(F)cc3OCC23CC3)cc1F.
What is the InChIKey of 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?
The InChIKey is VFMDANIVXNBPFD-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-14(2)25-27(38-42-37-25)29(40)34-26(24-20-7-5-17(31)11-22(20)41-13-30(24)9-10-30)28(39)33-18-6-8-19(21(32)12-18)23-15(3)35-36-16(23)4/h5-8,11-12,14,24,26H,9-10,13H2,1-4H3,(H,33,39)(H,34,40)(H,35,36)/t24?,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168852093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).