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

C21H17F3N6O3 — CID 85469848

IUPAC6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)12-3-6-17(27-10-12)33-13-4-1-11(2-5-13)19-29-15(18(25)31)9-16(30-19)28-14-7-8-26-20(14)32/h1-6,9-10,14H,7-8H2,(H2,25,31)(H,26,32)(H,28,29,30)/t14-/m1/s1
InChIKeyAEOJAAYXUVZZMW-CQSZACIVSA-N
MW458.40 g/mol
LogP2.75
Rot. Bonds6

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

6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 85469848) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID85469848
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)12-3-6-17(27-10-12)33-13-4-1-11(2-5-13)19-29-15(18(25)31)9-16(30-19)28-14-7-8-26-20(14)32/h1-6,9-10,14H,7-8H2,(H2,25,31)(H,26,32)(H,28,29,30)/t14-/m1/s1
InChIKeyAEOJAAYXUVZZMW-CQSZACIVSA-N
XLogP2.75
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 85469848) is 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is AEOJAAYXUVZZMW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c22-21(23,24)12-3-6-17(27-10-12)33-13-4-1-11(2-5-13)19-29-15(18(25)31)9-16(30-19)28-14-7-8-26-20(14)32/h1-6,9-10,14H,7-8H2,(H2,25,31)(H,26,32)(H,28,29,30)/t14-/m1/s1.
What are the key properties of 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 85469848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).