2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C22H19F3N6O3 — CID 90390328

IUPAC2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(C(O)c3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)13-5-6-14(28-10-13)18(32)11-1-3-12(4-2-11)20-30-16(19(26)33)9-17(31-20)29-15-7-8-27-21(15)34/h1-6,9-10,15,18,32H,7-8H2,(H2,26,33)(H,27,34)(H,29,30,31)/t15-,18?/m0/s1
InChIKeyDXTWTOMXLOZLMM-BUSXIPJBSA-N
MW472.43 g/mol
LogP2.04
Rot. Bonds6

About 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 90390328) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID90390328
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(C(O)c3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)13-5-6-14(28-10-13)18(32)11-1-3-12(4-2-11)20-30-16(19(26)33)9-17(31-20)29-15-7-8-27-21(15)34/h1-6,9-10,15,18,32H,7-8H2,(H2,26,33)(H,27,34)(H,29,30,31)/t15-,18?/m0/s1
InChIKeyDXTWTOMXLOZLMM-BUSXIPJBSA-N
XLogP2.04
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90391172
6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 85469659
2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90390458
2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
CID 90390181
2-[3-amino-4-(4-fluoroanilino)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90390814
2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
CID 129082105
2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 118424988
2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90391209
6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
CID 90390080
6-[2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 157277749
6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide
CID 90390318
2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90389959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 90390328) is 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(C(O)c3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is DXTWTOMXLOZLMM-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c23-22(24,25)13-5-6-14(28-10-13)18(32)11-1-3-12(4-2-11)20-30-16(19(26)33)9-17(31-20)29-15-7-8-27-21(15)34/h1-6,9-10,15,18,32H,7-8H2,(H2,26,33)(H,27,34)(H,29,30,31)/t15-,18?/m0/s1.
What are the key properties of 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).