[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate

C32H33ClFN3O7 — CID 118695668

IUPAC[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
SMILESCOC(=O)Nc1ccc(C(=O)COC(=O)C(CC2CC2)c2ccc(-c3c(NC(=O)OC(C)(C)C)ccc(Cl)c3F)cn2)cc1
InChIInChI=1S/C32H33ClFN3O7/c1-32(2,3)44-31(41)37-25-14-12-23(33)28(34)27(25)20-9-13-24(35-16-20)22(15-18-5-6-18)29(39)43-17-26(38)19-7-10-21(11-8-19)36-30(40)42-4/h7-14,16,18,22H,5-6,15,17H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyHPYYQSFWFZAYHE-UHFFFAOYSA-N
MW626.08 g/mol
LogP7.38
Rot. Bonds10

About [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate

[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate (PubChem CID 118695668) has the molecular formula C32H33ClFN3O7 and a molecular weight of 626.08 g/mol. Its IUPAC name is [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Name[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
PubChem CID118695668
Molecular FormulaC32H33ClFN3O7
Molecular Weight626.08 g/mol
Exact Mass625.20
IUPAC Name[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
SMILESCOC(=O)Nc1ccc(C(=O)COC(=O)C(CC2CC2)c2ccc(-c3c(NC(=O)OC(C)(C)C)ccc(Cl)c3F)cn2)cc1
InChIInChI=1S/C32H33ClFN3O7/c1-32(2,3)44-31(41)37-25-14-12-23(33)28(34)27(25)20-9-13-24(35-16-20)22(15-18-5-6-18)29(39)43-17-26(38)19-7-10-21(11-8-19)36-30(40)42-4/h7-14,16,18,22H,5-6,15,17H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyHPYYQSFWFZAYHE-UHFFFAOYSA-N
XLogP7.38
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.08
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
The IUPAC name of [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate (CID 118695668) is [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate.
What is the SMILES notation for [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
The canonical SMILES for [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate is COC(=O)Nc1ccc(C(=O)COC(=O)C(CC2CC2)c2ccc(-c3c(NC(=O)OC(C)(C)C)ccc(Cl)c3F)cn2)cc1.
What is the InChIKey of [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
The InChIKey is HPYYQSFWFZAYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O7/c1-32(2,3)44-31(41)37-25-14-12-23(33)28(34)27(25)20-9-13-24(35-16-20)22(15-18-5-6-18)29(39)43-17-26(38)19-7-10-21(11-8-19)36-30(40)42-4/h7-14,16,18,22H,5-6,15,17H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate has a molecular weight of 626.08 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 118695668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).