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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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).