(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C24H22F3N5O3 — CID 136876634

IUPAC(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H22F3N5O3/c1-12(2)13-6-8-15(9-7-13)28-21(34)17-11-18(33)30-20-19(17)22(35)32-23(31-20)29-16-5-3-4-14(10-16)24(25,26)27/h3-10,12,17H,11H2,1-2H3,(H,28,34)(H3,29,30,31,32,33,35)/t17-/m1/s1
InChIKeyKRWGXXMJNRVRBK-QGZVFWFLSA-N
MW485.47 g/mol
LogP4.72
Rot. Bonds5

About (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876634) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876634
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H22F3N5O3/c1-12(2)13-6-8-15(9-7-13)28-21(34)17-11-18(33)30-20-19(17)22(35)32-23(31-20)29-16-5-3-4-14(10-16)24(25,26)27/h3-10,12,17H,11H2,1-2H3,(H,28,34)(H3,29,30,31,32,33,35)/t17-/m1/s1
InChIKeyKRWGXXMJNRVRBK-QGZVFWFLSA-N
XLogP4.72
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(4-acetamidophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876629
(5R)-4,7-dioxo-N-phenyl-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876604
(5R)-N-(4-acetylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876630
(5S)-N-(3-chloro-4-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876669
ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876633
(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876671
(5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876649
2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
(5S)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
2-anilino-N-(4-bromophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629395

Frequently Asked Questions

What is the IUPAC name of (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876634) is (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KRWGXXMJNRVRBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-12(2)13-6-8-15(9-7-13)28-21(34)17-11-18(33)30-20-19(17)22(35)32-23(31-20)29-16-5-3-4-14(10-16)24(25,26)27/h3-10,12,17H,11H2,1-2H3,(H,28,34)(H3,29,30,31,32,33,35)/t17-/m1/s1.
What are the key properties of (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).