(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C12H14ClF3N4O — CID 95625609

IUPAC(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(Cl)cc(N2CCC[C@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C12H14ClF3N4O/c1-7-18-9(13)5-10(19-7)20-4-2-3-8(20)11(21)17-6-12(14,15)16/h5,8H,2-4,6H2,1H3,(H,17,21)/t8-/m0/s1
InChIKeyKJWNWZPUIGKAGK-QMMMGPOBSA-N
MW322.72 g/mol
LogP2.09
Rot. Bonds3

About (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 95625609) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID95625609
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(Cl)cc(N2CCC[C@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C12H14ClF3N4O/c1-7-18-9(13)5-10(19-7)20-4-2-3-8(20)11(21)17-6-12(14,15)16/h5,8H,2-4,6H2,1H3,(H,17,21)/t8-/m0/s1
InChIKeyKJWNWZPUIGKAGK-QMMMGPOBSA-N
XLogP2.09
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 95625609) is (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1nc(Cl)cc(N2CCC[C@H]2C(=O)NCC(F)(F)F)n1.
What is the InChIKey of (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is KJWNWZPUIGKAGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-7-18-9(13)5-10(19-7)20-4-2-3-8(20)11(21)17-6-12(14,15)16/h5,8H,2-4,6H2,1H3,(H,17,21)/t8-/m0/s1.
What are the key properties of (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 322.72 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-chloro-2-methylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95625609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).