(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide

C39H38F4N6O4 — CID 11542234

IUPAC(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)[C@H]3CCCN3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H38F4N6O4/c1-2-53-28-14-12-27(13-15-28)49-36(47-32-9-4-3-8-29(32)38(49)52)34(17-20-46-37(51)33-10-6-19-45-33)48(24-26-7-5-18-44-23-26)35(50)22-25-11-16-30(31(40)21-25)39(41,42)43/h3-5,7-9,11-16,18,21,23,33-34,45H,2,6,10,17,19-20,22,24H2,1H3,(H,46,51)/t33-,34?/m1/s1
InChIKeyYIKSWYJSNRGTNN-BONSOQDYSA-N
MW730.76 g/mol
LogP5.91
Rot. Bonds13

About (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 11542234) has the molecular formula C39H38F4N6O4 and a molecular weight of 730.76 g/mol. Its IUPAC name is (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide
PubChem CID11542234
Molecular FormulaC39H38F4N6O4
Molecular Weight730.76 g/mol
Exact Mass730.29
IUPAC Name(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)[C@H]3CCCN3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H38F4N6O4/c1-2-53-28-14-12-27(13-15-28)49-36(47-32-9-4-3-8-29(32)38(49)52)34(17-20-46-37(51)33-10-6-19-45-33)48(24-26-7-5-18-44-23-26)35(50)22-25-11-16-30(31(40)21-25)39(41,42)43/h3-5,7-9,11-16,18,21,23,33-34,45H,2,6,10,17,19-20,22,24H2,1H3,(H,46,51)/t33-,34?/m1/s1
InChIKeyYIKSWYJSNRGTNN-BONSOQDYSA-N
XLogP5.91
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Amg-487
CID 24957182
Unii-FN2hyi3FM5
CID 9938965
Nbi-74330
CID 45784923
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-N-(Pyridin-3-Yl)-2-(Trifluoromethyl)benzamide
CID 71581439
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 9938326
rac-NBI-74330
CID 10167713
2-Isopropoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557474
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[3,4-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883300
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883301
2-(6-(5-((dimethylamino)methyl)pyridin-3-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54582808

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide (CID 11542234) is (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide is CCOc1ccc(-n2c(C(CCNC(=O)[C@H]3CCCN3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is YIKSWYJSNRGTNN-BONSOQDYSA-N. The full InChI is InChI=1S/C39H38F4N6O4/c1-2-53-28-14-12-27(13-15-28)49-36(47-32-9-4-3-8-29(32)38(49)52)34(17-20-46-37(51)33-10-6-19-45-33)48(24-26-7-5-18-44-23-26)35(50)22-25-11-16-30(31(40)21-25)39(41,42)43/h3-5,7-9,11-16,18,21,23,33-34,45H,2,6,10,17,19-20,22,24H2,1H3,(H,46,51)/t33-,34?/m1/s1.
What are the key properties of (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide?
(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 730.76 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11542234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).