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

C31H25F4N5O3 — CID 16755723

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)c3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C31H25F4N5O3/c1-3-43-23-11-9-22(10-12-23)40-28(38-27-24(30(40)42)7-5-15-37-27)19(2)39(18-20-6-4-14-36-17-20)29(41)21-8-13-26(32)25(16-21)31(33,34)35/h4-17,19H,3,18H2,1-2H3
InChIKeyQJFOYDOMVDCZQH-UHFFFAOYSA-N
MW591.57 g/mol
LogP6.14
Rot. Bonds8

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

N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 16755723) has the molecular formula C31H25F4N5O3 and a molecular weight of 591.57 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID16755723
Molecular FormulaC31H25F4N5O3
Molecular Weight591.57 g/mol
Exact Mass591.19
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)c3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C31H25F4N5O3/c1-3-43-23-11-9-22(10-12-23)40-28(38-27-24(30(40)42)7-5-15-37-27)19(2)39(18-20-6-4-14-36-17-20)29(41)21-8-13-26(32)25(16-21)31(33,34)35/h4-17,19H,3,18H2,1-2H3
InChIKeyQJFOYDOMVDCZQH-UHFFFAOYSA-N
XLogP6.14
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide (CID 16755723) is N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide is CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)c3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is QJFOYDOMVDCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N5O3/c1-3-43-23-11-9-22(10-12-23)40-28(38-27-24(30(40)42)7-5-15-37-27)19(2)39(18-20-6-4-14-36-17-20)29(41)21-8-13-26(32)25(16-21)31(33,34)35/h4-17,19H,3,18H2,1-2H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 591.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16755723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).