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-propan-2-yl-1,2-oxazole-4-carboxamide

C30H30F2N6O4 — CID 168852052

IUPACN-[(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-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cn1
InChIInChI=1S/C30H30F2N6O4/c1-14(2)26-19(12-42-38-26)28(39)35-27(25-18-9-20(31)21(32)10-23(18)41-13-30(25)7-8-30)29(40)34-17-5-6-22(33-11-17)24-15(3)36-37-16(24)4/h5-6,9-12,14,25,27H,7-8,13H2,1-4H3,(H,34,40)(H,35,39)(H,36,37)/t25?,27-/m0/s1
InChIKeyZQTALZHQHYMNCR-GPNIZQGCSA-N
MW576.60 g/mol
LogP5.17
Rot. Bonds7

About 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-propan-2-yl-1,2-oxazole-4-carboxamide

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-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 168852052) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is 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-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(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-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID168852052
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC NameN-[(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-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cn1
InChIInChI=1S/C30H30F2N6O4/c1-14(2)26-19(12-42-38-26)28(39)35-27(25-18-9-20(31)21(32)10-23(18)41-13-30(25)7-8-30)29(40)34-17-5-6-22(33-11-17)24-15(3)36-37-16(24)4/h5-6,9-12,14,25,27H,7-8,13H2,1-4H3,(H,34,40)(H,35,39)(H,36,37)/t25?,27-/m0/s1
InChIKeyZQTALZHQHYMNCR-GPNIZQGCSA-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)-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-propan-2-yl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of 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-propan-2-yl-1,2-oxazole-4-carboxamide (CID 168852052) is 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-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 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-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 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-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cn1.
What is the InChIKey of 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-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is ZQTALZHQHYMNCR-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-14(2)26-19(12-42-38-26)28(39)35-27(25-18-9-20(31)21(32)10-23(18)41-13-30(25)7-8-30)29(40)34-17-5-6-22(33-11-17)24-15(3)36-37-16(24)4/h5-6,9-12,14,25,27H,7-8,13H2,1-4H3,(H,34,40)(H,35,39)(H,36,37)/t25?,27-/m0/s1.
What are the key properties of 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-propan-2-yl-1,2-oxazole-4-carboxamide?
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-propan-2-yl-1,2-oxazole-4-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)-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-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 168852052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).