N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

C31H27F4N5O4 — CID 46883303

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cc(C)no3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C31H27F4N5O4/c1-4-43-22-10-8-21(9-11-22)40-29(37-28-24(30(40)42)6-5-13-36-28)19(3)39(17-23-14-18(2)38-44-23)27(41)16-20-7-12-26(32)25(15-20)31(33,34)35/h5-15,19H,4,16-17H2,1-3H3/t19-/m1/s1
InChIKeyAPNHVWQATLNLSM-LJQANCHMSA-N
MW609.58 g/mol
LogP5.97
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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide (PubChem CID 46883303) has the molecular formula C31H27F4N5O4 and a molecular weight of 609.58 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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
PubChem CID46883303
Molecular FormulaC31H27F4N5O4
Molecular Weight609.58 g/mol
Exact Mass609.20
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cc(C)no3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C31H27F4N5O4/c1-4-43-22-10-8-21(9-11-22)40-29(37-28-24(30(40)42)6-5-13-36-28)19(3)39(17-23-14-18(2)38-44-23)27(41)16-20-7-12-26(32)25(15-20)31(33,34)35/h5-15,19H,4,16-17H2,1-3H3/t19-/m1/s1
InChIKeyAPNHVWQATLNLSM-LJQANCHMSA-N
XLogP5.97
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide (CID 46883303) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cc(C)no3)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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide?
The InChIKey is APNHVWQATLNLSM-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27F4N5O4/c1-4-43-22-10-8-21(9-11-22)40-29(37-28-24(30(40)42)6-5-13-36-28)19(3)39(17-23-14-18(2)38-44-23)27(41)16-20-7-12-26(32)25(15-20)31(33,34)35/h5-15,19H,4,16-17H2,1-3H3/t19-/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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide has a molecular weight of 609.58 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide is sourced from PubChem (CID 46883303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).