6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide

C21H18F3N7O4 — CID 85469954

IUPAC6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3cnc(OCC(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H18F3N7O4/c22-21(23,24)10-34-16-8-28-17(9-27-16)35-12-3-1-11(2-4-12)19-30-14(18(25)32)7-15(31-19)29-13-5-6-26-20(13)33/h1-4,7-9,13H,5-6,10H2,(H2,25,32)(H,26,33)(H,29,30,31)/t13-/m0/s1
InChIKeyZFJYCOCOVSHBKR-ZDUSSCGKSA-N
MW489.41 g/mol
LogP2.07
Rot. Bonds8

About 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide

6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide (PubChem CID 85469954) has the molecular formula C21H18F3N7O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide
PubChem CID85469954
Molecular FormulaC21H18F3N7O4
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3cnc(OCC(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H18F3N7O4/c22-21(23,24)10-34-16-8-28-17(9-27-16)35-12-3-1-11(2-4-12)19-30-14(18(25)32)7-15(31-19)29-13-5-6-26-20(13)33/h1-4,7-9,13H,5-6,10H2,(H2,25,32)(H,26,33)(H,29,30,31)/t13-/m0/s1
InChIKeyZFJYCOCOVSHBKR-ZDUSSCGKSA-N
XLogP2.07
TPSA154.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide (CID 85469954) is 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3cnc(OCC(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide?
The InChIKey is ZFJYCOCOVSHBKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F3N7O4/c22-21(23,24)10-34-16-8-28-17(9-27-16)35-12-3-1-11(2-4-12)19-30-14(18(25)32)7-15(31-19)29-13-5-6-26-20(13)33/h1-4,7-9,13H,5-6,10H2,(H2,25,32)(H,26,33)(H,29,30,31)/t13-/m0/s1.
What are the key properties of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide?
6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide has a molecular weight of 489.41 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 85469954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).