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

C22H19F3N6O3 — CID 118166500

IUPAC6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)13-3-6-18(29-10-13)34-15-4-1-12(2-5-15)20-30-14(9-17(31-20)19(26)32)11-28-16-7-8-27-21(16)33/h1-6,9-10,16,28H,7-8,11H2,(H2,26,32)(H,27,33)/t16-/m0/s1
InChIKeyREOLNXFULPGHEG-INIZCTEOSA-N
MW472.43 g/mol
LogP2.43
Rot. Bonds7

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

6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118166500) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118166500
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)13-3-6-18(29-10-13)34-15-4-1-12(2-5-15)20-30-14(9-17(31-20)19(26)32)11-28-16-7-8-27-21(16)33/h1-6,9-10,16,28H,7-8,11H2,(H2,26,32)(H,27,33)/t16-/m0/s1
InChIKeyREOLNXFULPGHEG-INIZCTEOSA-N
XLogP2.43
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-((3R,4S)-3-Fluoro-1-(2-(4-(trifluoromethoxy)phenyl)acetyl)piperidin-4-yloxy)-5-(1-methyl-1H-imidazol-4-yl)nicotinamide
CID 118167692
N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-5-carboxamide
CID 71544013
6-amino-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]pyridine-3-carboxamide
CID 89462922
2-amino-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-5-carboxamide
CID 89463725
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 81
CID 44520954
Pyrimidine-4-carboxamide, 74
CID 44520963

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 118166500) is 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CN[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is REOLNXFULPGHEG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c23-22(24,25)13-3-6-18(29-10-13)34-15-4-1-12(2-5-15)20-30-14(9-17(31-20)19(26)32)11-28-16-7-8-27-21(16)33/h1-6,9-10,16,28H,7-8,11H2,(H2,26,32)(H,27,33)/t16-/m0/s1.
What are the key properties of 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).