2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide

C17H11ClF4N6O2 — CID 175353463

IUPAC2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
SMILESO=C(Nc1cncnc1OC(F)C(F)F)c1ccnc(Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C17H11ClF4N6O2/c18-8-1-2-10(9(19)5-8)27-17-24-4-3-11(28-17)15(29)26-12-6-23-7-25-16(12)30-14(22)13(20)21/h1-7,13-14H,(H,26,29)(H,24,27,28)
InChIKeyAFKBXSXEJDPOPQ-UHFFFAOYSA-N
MW442.76 g/mol
LogP3.99
Rot. Bonds7

About 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide

2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide (PubChem CID 175353463) has the molecular formula C17H11ClF4N6O2 and a molecular weight of 442.76 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
PubChem CID175353463
Molecular FormulaC17H11ClF4N6O2
Molecular Weight442.76 g/mol
Exact Mass442.06
IUPAC Name2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
SMILESO=C(Nc1cncnc1OC(F)C(F)F)c1ccnc(Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C17H11ClF4N6O2/c18-8-1-2-10(9(19)5-8)27-17-24-4-3-11(28-17)15(29)26-12-6-23-7-25-16(12)30-14(22)13(20)21/h1-7,13-14H,(H,26,29)(H,24,27,28)
InChIKeyAFKBXSXEJDPOPQ-UHFFFAOYSA-N
XLogP3.99
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]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

Related Compounds

2-chloro-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
CID 175353377
2-N,6-N-bis(4-chloro-2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 3352552
N-(3-chloro-4-fluorophenyl)-2-(2,4-difluoroanilino)pyrimidine-4-carboxamide
CID 109317361
2-(2,4-difluoroanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109318014
2-anilino-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
CID 134543214
2-(2,4-difluoroanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556610
2-(2,4-dichloroanilino)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109318714
2-(3-methylbutan-2-ylamino)-N-[4-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 175353440
N-(3,5-dichlorophenyl)-2-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109316487
N-(2,4-difluorophenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317538
N-(2-chlorophenyl)-2-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109316435
N-(4-chlorophenyl)-2-(2,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109317020

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide (CID 175353463) is 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide is O=C(Nc1cncnc1OC(F)C(F)F)c1ccnc(Nc2ccc(Cl)cc2F)n1.
What is the InChIKey of 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
The InChIKey is AFKBXSXEJDPOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N6O2/c18-8-1-2-10(9(19)5-8)27-17-24-4-3-11(28-17)15(29)26-12-6-23-7-25-16(12)30-14(22)13(20)21/h1-7,13-14H,(H,26,29)(H,24,27,28).
What are the key properties of 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide?
2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide has a molecular weight of 442.76 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoroanilino)-N-[4-(1,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175353463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).