N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide

C31H31F4N5O3 — CID 46883306

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C31H31F4N5O3/c1-3-43-23-11-9-22(10-12-23)40-29(38-28-24(30(40)42)7-5-15-37-28)19(2)39(18-21-6-4-14-36-21)27(41)17-20-8-13-26(32)25(16-20)31(33,34)35/h5,7-13,15-16,19,21,36H,3-4,6,14,17-18H2,1-2H3/t19-,21-/m1/s1
InChIKeyHDCXGXDRQPWEAJ-TZIWHRDSSA-N
MW597.61 g/mol
LogP5.22
Rot. Bonds9

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide (PubChem CID 46883306) has the molecular formula C31H31F4N5O3 and a molecular weight of 597.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
PubChem CID46883306
Molecular FormulaC31H31F4N5O3
Molecular Weight597.61 g/mol
Exact Mass597.24
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C31H31F4N5O3/c1-3-43-23-11-9-22(10-12-23)40-29(38-28-24(30(40)42)7-5-15-37-28)19(2)39(18-21-6-4-14-36-21)27(41)17-20-8-13-26(32)25(16-20)31(33,34)35/h5,7-13,15-16,19,21,36H,3-4,6,14,17-18H2,1-2H3/t19-,21-/m1/s1
InChIKeyHDCXGXDRQPWEAJ-TZIWHRDSSA-N
XLogP5.22
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide (CID 46883306) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is HDCXGXDRQPWEAJ-TZIWHRDSSA-N. The full InChI is InChI=1S/C31H31F4N5O3/c1-3-43-23-11-9-22(10-12-23)40-29(38-28-24(30(40)42)7-5-15-37-28)19(2)39(18-21-6-4-14-36-21)27(41)17-20-8-13-26(32)25(16-20)31(33,34)35/h5,7-13,15-16,19,21,36H,3-4,6,14,17-18H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 597.61 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 46883306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).