6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

C22H19F3N6O3 — CID 71285685

IUPAC6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)13-5-8-18(28-11-13)34-14-6-3-12(4-7-14)21-29-15(19(26)32)10-17(30-21)31-9-1-2-16(31)20(27)33/h3-8,10-11,16H,1-2,9H2,(H2,26,32)(H2,27,33)/t16-/m0/s1
InChIKeyNCBUDXRIFXHZAF-INIZCTEOSA-N
MW472.43 g/mol
LogP2.90
Rot. Bonds6

About 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71285685) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71285685
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)13-5-8-18(28-11-13)34-14-6-3-12(4-7-14)21-29-15(19(26)32)10-17(30-21)31-9-1-2-16(31)20(27)33/h3-8,10-11,16H,1-2,9H2,(H2,26,32)(H2,27,33)/t16-/m0/s1
InChIKeyNCBUDXRIFXHZAF-INIZCTEOSA-N
XLogP2.90
TPSA137.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 71285685) is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is NCBUDXRIFXHZAF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c23-22(24,25)13-5-8-18(28-11-13)34-14-6-3-12(4-7-14)21-29-15(19(26)32)10-17(30-21)31-9-1-2-16(31)20(27)33/h3-8,10-11,16H,1-2,9H2,(H2,26,32)(H2,27,33)/t16-/m0/s1.
What are the key properties of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71285685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).