2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine

C33H25Cl2F3N8O3 — CID 160990678

IUPAC2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine
SMILESNc1cncc(-c2ccccc2F)c1.O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(Cl)n1.O=C(O)c1ccnc(Cl)n1.[2H]CF
InChIInChI=1S/C16H10ClFN4O.C11H9FN2.C5H3ClN2O2.CH3F/c17-16-20-6-5-14(22-16)15(23)21-11-7-10(8-19-9-11)12-3-1-2-4-13(12)18;12-11-4-2-1-3-10(11)8-5-9(13)7-14-6-8;6-5-7-2-1-3(8-5)4(9)10;1-2/h1-9H,(H,21,23);1-7H,13H2;1-2H,(H,9,10);1H3/i;;;1D
InChIKeyTUOUTLFAISTUKH-PBJKEDEQSA-N
MW710.52 g/mol
LogP7.47
Rot. Bonds5

About 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine

2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine (PubChem CID 160990678) has the molecular formula C33H25Cl2F3N8O3 and a molecular weight of 710.52 g/mol. Its IUPAC name is 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine
PubChem CID160990678
Molecular FormulaC33H25Cl2F3N8O3
Molecular Weight710.52 g/mol
Exact Mass709.14
IUPAC Name2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine
SMILESNc1cncc(-c2ccccc2F)c1.O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(Cl)n1.O=C(O)c1ccnc(Cl)n1.[2H]CF
InChIInChI=1S/C16H10ClFN4O.C11H9FN2.C5H3ClN2O2.CH3F/c17-16-20-6-5-14(22-16)15(23)21-11-7-10(8-19-9-11)12-3-1-2-4-13(12)18;12-11-4-2-1-3-10(11)8-5-9(13)7-14-6-8;6-5-7-2-1-3(8-5)4(9)10;1-2/h1-9H,(H,21,23);1-7H,13H2;1-2H,(H,9,10);1H3/i;;;1D
InChIKeyTUOUTLFAISTUKH-PBJKEDEQSA-N
XLogP7.47
TPSA169.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.52
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-(Trifluoromethyl)-2-(7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-ylamino)pyrimidine-4-carboxylic acid
CID 49863802
5-[[5-[[2-Methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
CID 67427766
6-[(2,4-Difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
CID 71186154
6-[(3-Fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
CID 90314866
6-[(3-Fluoropyridin-2-yl)methylamino]-2-[5-(trifluoromethyl)pyridin-3-yl]pyrimidine-4-carboxylic acid
CID 90314867
6-[(2,4-Difluorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)pyrimidine-4-carboxylic acid
CID 90328465
N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carboxamide
CID 134543083
N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-methyl-3-pyridinyl)amino]pyrimidine-4-carboxamide
CID 134543164
2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
CID 137377310
6-[(2,4-Difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;ethane
CID 144502052
2-amino-N-[4-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-aminopyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-(4,4-difluoropiperidin-1-yl)pyridin-3-amine;methane
CID 160207001
2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 166860449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine?
The IUPAC name of 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine (CID 160990678) is 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine.
What is the SMILES notation for 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine?
The canonical SMILES for 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine is Nc1cncc(-c2ccccc2F)c1.O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(Cl)n1.O=C(O)c1ccnc(Cl)n1.[2H]CF.
What is the InChIKey of 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine?
The InChIKey is TUOUTLFAISTUKH-PBJKEDEQSA-N. The full InChI is InChI=1S/C16H10ClFN4O.C11H9FN2.C5H3ClN2O2.CH3F/c17-16-20-6-5-14(22-16)15(23)21-11-7-10(8-19-9-11)12-3-1-2-4-13(12)18;12-11-4-2-1-3-10(11)8-5-9(13)7-14-6-8;6-5-7-2-1-3(8-5)4(9)10;1-2/h1-9H,(H,21,23);1-7H,13H2;1-2H,(H,9,10);1H3/i;;;1D.
What are the key properties of 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine?
2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine has a molecular weight of 710.52 g/mol, XLogP of 7.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine is sourced from PubChem (CID 160990678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).