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

C32H27F4N5O3 — CID 46883300

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3cnccc3c2=O)cc1
InChIInChI=1S/C32H27F4N5O3/c1-3-44-24-9-7-23(8-10-24)41-30(39-28-18-38-14-12-25(28)31(41)43)20(2)40(19-22-5-4-13-37-17-22)29(42)16-21-6-11-27(33)26(15-21)32(34,35)36/h4-15,17-18,20H,3,16,19H2,1-2H3/t20-/m1/s1
InChIKeyVQPUBBVCOXCFFH-HXUWFJFHSA-N
MW605.59 g/mol
LogP6.06
Rot. Bonds9

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

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46883300) has the molecular formula C32H27F4N5O3 and a molecular weight of 605.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46883300
Molecular FormulaC32H27F4N5O3
Molecular Weight605.59 g/mol
Exact Mass605.21
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3cnccc3c2=O)cc1
InChIInChI=1S/C32H27F4N5O3/c1-3-44-24-9-7-23(8-10-24)41-30(39-28-18-38-14-12-25(28)31(41)43)20(2)40(19-22-5-4-13-37-17-22)29(42)16-21-6-11-27(33)26(15-21)32(34,35)36/h4-15,17-18,20H,3,16,19H2,1-2H3/t20-/m1/s1
InChIKeyVQPUBBVCOXCFFH-HXUWFJFHSA-N
XLogP6.06
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
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[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 46883300) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3cnccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VQPUBBVCOXCFFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H27F4N5O3/c1-3-44-24-9-7-23(8-10-24)41-30(39-28-18-38-14-12-25(28)31(41)43)20(2)40(19-22-5-4-13-37-17-22)29(42)16-21-6-11-27(33)26(15-21)32(34,35)36/h4-15,17-18,20H,3,16,19H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 605.59 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 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[3,4-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46883300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).