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]-3-propan-2-yl-1,2-oxazole-4-carboxamide

C30H29F3N6O4 — CID 168852065

IUPACN-[(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]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C30H29F3N6O4/c1-13(2)25-18(11-43-39-25)28(40)36-27(24-17-8-19(31)20(32)9-22(17)42-12-30(24)5-6-30)29(41)35-16-7-21(33)26(34-10-16)23-14(3)37-38-15(23)4/h7-11,13,24,27H,5-6,12H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)/t24?,27-/m0/s1
InChIKeyHYBHRRMNZALFFA-WKDCXCOVSA-N
MW594.59 g/mol
LogP5.31
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)-5-fluoro-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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 168852065) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 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)-5-fluoro-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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID168852065
Molecular FormulaC30H29F3N6O4
Molecular Weight594.59 g/mol
Exact Mass594.22
IUPAC NameN-[(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]-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
InChIInChI=1S/C30H29F3N6O4/c1-13(2)25-18(11-43-39-25)28(40)36-27(24-17-8-19(31)20(32)9-22(17)42-12-30(24)5-6-30)29(41)35-16-7-21(33)26(34-10-16)23-14(3)37-38-15(23)4/h7-11,13,24,27H,5-6,12H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)/t24?,27-/m0/s1
InChIKeyHYBHRRMNZALFFA-WKDCXCOVSA-N
XLogP5.31
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.31
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)-5-fluoro-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)-5-fluoro-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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide (CID 168852065) is 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]-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)-5-fluoro-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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1n[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cc1F.
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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is HYBHRRMNZALFFA-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-13(2)25-18(11-43-39-25)28(40)36-27(24-17-8-19(31)20(32)9-22(17)42-12-30(24)5-6-30)29(41)35-16-7-21(33)26(34-10-16)23-14(3)37-38-15(23)4/h7-11,13,24,27H,5-6,12H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)/t24?,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)-5-fluoro-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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 5.31, 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)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 168852065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).