ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C33H42F2N6O7 — CID 166800748

IUPACethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5COC)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C33H42F2N6O7/c1-6-46-31(43)19-7-9-23(10-8-19)41-16-24(27(39-41)28(34)35)37-29(42)25-18-47-30(38-25)20-11-12-36-26(14-20)40(32(44)48-33(2,3)4)15-21-13-22(21)17-45-5/h11-12,14,16,18-19,21-23,28H,6-10,13,15,17H2,1-5H3,(H,37,42)
InChIKeyPSQYXFFFOIDILL-UHFFFAOYSA-N
MW672.73 g/mol
LogP6.44
Rot. Bonds12

About ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 166800748) has the molecular formula C33H42F2N6O7 and a molecular weight of 672.73 g/mol. Its IUPAC name is ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID166800748
Molecular FormulaC33H42F2N6O7
Molecular Weight672.73 g/mol
Exact Mass672.31
IUPAC Nameethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5COC)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C33H42F2N6O7/c1-6-46-31(43)19-7-9-23(10-8-19)41-16-24(27(39-41)28(34)35)37-29(42)25-18-47-30(38-25)20-11-12-36-26(14-20)40(32(44)48-33(2,3)4)15-21-13-22(21)17-45-5/h11-12,14,16,18-19,21-23,28H,6-10,13,15,17H2,1-5H3,(H,37,42)
InChIKeyPSQYXFFFOIDILL-UHFFFAOYSA-N
XLogP6.44
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 146599763
tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 146598464
tert-butyl N-[4-[4-[[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate;N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 161187879
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694870
propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
CID 138694601
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 146599170
tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 155251057
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727494
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-(4-formylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694937
tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 159500921
tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 158185669
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 146599609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 166800748) is ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5COC)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is PSQYXFFFOIDILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N6O7/c1-6-46-31(43)19-7-9-23(10-8-19)41-16-24(27(39-41)28(34)35)37-29(42)25-18-47-30(38-25)20-11-12-36-26(14-20)40(32(44)48-33(2,3)4)15-21-13-22(21)17-45-5/h11-12,14,16,18-19,21-23,28H,6-10,13,15,17H2,1-5H3,(H,37,42).
What are the key properties of ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 672.73 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166800748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).