methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate

C33H31F2N3O3 — CID 67378594

IUPACmethyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1-c1ccc(C(C)N(c2ccc(C)c(NC(=O)C3CC3(F)F)c2)c2ccccn2)cc1
InChIInChI=1S/C33H31F2N3O3/c1-20-8-15-26(32(40)41-4)27(17-20)24-12-10-23(11-13-24)22(3)38(30-7-5-6-16-36-30)25-14-9-21(2)29(18-25)37-31(39)28-19-33(28,34)35/h5-18,22,28H,19H2,1-4H3,(H,37,39)
InChIKeyXPNYJVPEODKAAJ-UHFFFAOYSA-N
MW555.63 g/mol
LogP7.65
Rot. Bonds8

About methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate

methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate (PubChem CID 67378594) has the molecular formula C33H31F2N3O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate
PubChem CID67378594
Molecular FormulaC33H31F2N3O3
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Namemethyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1-c1ccc(C(C)N(c2ccc(C)c(NC(=O)C3CC3(F)F)c2)c2ccccn2)cc1
InChIInChI=1S/C33H31F2N3O3/c1-20-8-15-26(32(40)41-4)27(17-20)24-12-10-23(11-13-24)22(3)38(30-7-5-6-16-36-30)25-14-9-21(2)29(18-25)37-31(39)28-19-33(28,34)35/h5-18,22,28H,19H2,1-4H3,(H,37,39)
InChIKeyXPNYJVPEODKAAJ-UHFFFAOYSA-N
XLogP7.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate?
The IUPAC name of methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate (CID 67378594) is methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate.
What is the SMILES notation for methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate?
The canonical SMILES for methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate is COC(=O)c1ccc(C)cc1-c1ccc(C(C)N(c2ccc(C)c(NC(=O)C3CC3(F)F)c2)c2ccccn2)cc1.
What is the InChIKey of methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate?
The InChIKey is XPNYJVPEODKAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O3/c1-20-8-15-26(32(40)41-4)27(17-20)24-12-10-23(11-13-24)22(3)38(30-7-5-6-16-36-30)25-14-9-21(2)29(18-25)37-31(39)28-19-33(28,34)35/h5-18,22,28H,19H2,1-4H3,(H,37,39).
What are the key properties of methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate?
methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate has a molecular weight of 555.63 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate is sourced from PubChem (CID 67378594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).