2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide

C20H18F3N5O2 — CID 144793893

IUPAC2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide
SMILESCN1CC[C@@H](C#Cc2cccc(-c3ncc(NCC(F)(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C20H18F3N5O2/c1-28-8-7-13(19(28)30)6-5-12-3-2-4-14(9-12)18-25-10-15(16(27-18)17(24)29)26-11-20(21,22)23/h2-4,9-10,13,26H,7-8,11H2,1H3,(H2,24,29)/t13-/m1/s1
InChIKeyARLKJROWCHNWAH-CYBMUJFWSA-N
MW417.39 g/mol
LogP2.05
Rot. Bonds4

About 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide

2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide (PubChem CID 144793893) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide
PubChem CID144793893
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide
SMILESCN1CC[C@@H](C#Cc2cccc(-c3ncc(NCC(F)(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C20H18F3N5O2/c1-28-8-7-13(19(28)30)6-5-12-3-2-4-14(9-12)18-25-10-15(16(27-18)17(24)29)26-11-20(21,22)23/h2-4,9-10,13,26H,7-8,11H2,1H3,(H2,24,29)/t13-/m1/s1
InChIKeyARLKJROWCHNWAH-CYBMUJFWSA-N
XLogP2.05
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide
CID 144793961
5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 144793656
5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 144793960
5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide
CID 144793735
2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(4-methyl-1H-pyrazol-5-yl)pyrimidine-4-carboxamide
CID 123141770
6-methoxy-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793265
6-cyano-1-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793425
5-methanimidoyl-4-(methylamino)-6-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 144793679
3-amino-5-fluoro-6-[3-fluoro-5-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide
CID 144794103
ethyl 8-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
CID 144794141
1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyrazole-3-carboxamide
CID 144793273
2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide
CID 170575064

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide (CID 144793893) is 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide is CN1CC[C@@H](C#Cc2cccc(-c3ncc(NCC(F)(F)F)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide?
The InChIKey is ARLKJROWCHNWAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-28-8-7-13(19(28)30)6-5-12-3-2-4-14(9-12)18-25-10-15(16(27-18)17(24)29)26-11-20(21,22)23/h2-4,9-10,13,26H,7-8,11H2,1H3,(H2,24,29)/t13-/m1/s1.
What are the key properties of 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide?
2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 144793893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).