methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C33H34ClF4N3O7 — CID 139444328

IUPACmethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C33H34ClF4N3O7/c1-32(2,3)48-31(44)41-28(30(43)46-5)19-13-24(17-6-10-23(35)22(34)12-17)40-25(14-19)21(33(36,37)38)16-39-29(42)18-7-11-26(27(15-18)45-4)47-20-8-9-20/h6-7,10-15,20-21,28H,8-9,16H2,1-5H3,(H,39,42)(H,41,44)
InChIKeyNHDFUYAMDUMGIR-UHFFFAOYSA-N
MW696.09 g/mol
LogP6.91
Rot. Bonds11

About methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 139444328) has the molecular formula C33H34ClF4N3O7 and a molecular weight of 696.09 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID139444328
Molecular FormulaC33H34ClF4N3O7
Molecular Weight696.09 g/mol
Exact Mass695.20
IUPAC Namemethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C33H34ClF4N3O7/c1-32(2,3)48-31(44)41-28(30(43)46-5)19-13-24(17-6-10-23(35)22(34)12-17)40-25(14-19)21(33(36,37)38)16-39-29(42)18-7-11-26(27(15-18)45-4)47-20-8-9-20/h6-7,10-15,20-21,28H,8-9,16H2,1-5H3,(H,39,42)(H,41,44)
InChIKeyNHDFUYAMDUMGIR-UHFFFAOYSA-N
XLogP6.91
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.09
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158359122
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 123848505
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 144796021
2-amino-2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]acetic acid;tert-butyl N-[2-amino-1-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-oxoethyl]carbamate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 160574030
4-cyclopropyloxy-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]propyl]benzamide
CID 123769132
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 139444089
N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 144795788
tert-butyl N-[2-[2-[3-[[4-cyclopropyloxy-3-(2-hydroxyethoxy)benzoyl]amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 139332068
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 134323124
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide
CID 139444453
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 123829576
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxybutan-1-one;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-cyclopropyl-4-(4-cyclopropyloxy-3-methoxyphenyl)-1-hydroxy-4-oxobutyl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[4-(4-cyclopropyloxy-3-methoxyphenyl)-4-oxobutanoyl]-4-pyridinyl]propan-2-yl]carbamate
CID 159715533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 139444328) is methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NHDFUYAMDUMGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF4N3O7/c1-32(2,3)48-31(44)41-28(30(43)46-5)19-13-24(17-6-10-23(35)22(34)12-17)40-25(14-19)21(33(36,37)38)16-39-29(42)18-7-11-26(27(15-18)45-4)47-20-8-9-20/h6-7,10-15,20-21,28H,8-9,16H2,1-5H3,(H,39,42)(H,41,44).
What are the key properties of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 696.09 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 139444328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).