5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid

C36H34Cl2F2N8O3 — CID 167561722

IUPAC5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid
SMILESCCn1ccc(C(=O)Nc2ccc(Cc3cc(F)cc(Cl)c3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C18H16ClFN4O.C12H10ClFN2.C6H8N2O2/c1-2-24-6-5-16(23-24)18(25)22-17-4-3-12(11-21-17)7-13-8-14(19)10-15(20)9-13;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-2-8-4-3-5(7-8)6(9)10/h3-6,8-11H,2,7H2,1H3,(H,21,22,25);1-2,4-7H,3H2,(H2,15,16);3-4H,2H2,1H3,(H,9,10)
InChIKeyDTAQVSNSWJHKBH-UHFFFAOYSA-N
MW735.62 g/mol
LogP7.58
Rot. Bonds9

About 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid

5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid (PubChem CID 167561722) has the molecular formula C36H34Cl2F2N8O3 and a molecular weight of 735.62 g/mol. Its IUPAC name is 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid
PubChem CID167561722
Molecular FormulaC36H34Cl2F2N8O3
Molecular Weight735.62 g/mol
Exact Mass734.21
IUPAC Name5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid
SMILESCCn1ccc(C(=O)Nc2ccc(Cc3cc(F)cc(Cl)c3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C18H16ClFN4O.C12H10ClFN2.C6H8N2O2/c1-2-24-6-5-16(23-24)18(25)22-17-4-3-12(11-21-17)7-13-8-14(19)10-15(20)9-13;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-2-8-4-3-5(7-8)6(9)10/h3-6,8-11H,2,7H2,1H3,(H,21,22,25);1-2,4-7H,3H2,(H2,15,16);3-4H,2H2,1H3,(H,9,10)
InChIKeyDTAQVSNSWJHKBH-UHFFFAOYSA-N
XLogP7.58
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.62
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
CID 136612342
4-(4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 86279168
5-[[2-[[6-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]amino]-6-methylpyrimidin-4-yl]amino]-1-ethylpyrazole-3-carboxylic acid
CID 117760910
5-[[2-[[6-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]methyl]-6-methylpyrimidin-4-yl]methyl]-1-ethylpyrazole-3-carboxylic acid
CID 117761192
2-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 126681690
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 136947791
(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
CID 136947823
(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 136969557
13-[4-(3-Chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
CID 137095295
14-[4-[5-Chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid
CID 137121366
(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5-ethyl-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
CID 137135851
(9R,14S)-14-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),3,5,15,17-pentaene-4-carboxylic acid
CID 137304811

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid (CID 167561722) is 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid is CCn1ccc(C(=O)Nc2ccc(Cc3cc(F)cc(Cl)c3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2cc(F)cc(Cl)c2)cn1.
What is the InChIKey of 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid?
The InChIKey is DTAQVSNSWJHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O.C12H10ClFN2.C6H8N2O2/c1-2-24-6-5-16(23-24)18(25)22-17-4-3-12(11-21-17)7-13-8-14(19)10-15(20)9-13;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-2-8-4-3-5(7-8)6(9)10/h3-6,8-11H,2,7H2,1H3,(H,21,22,25);1-2,4-7H,3H2,(H2,15,16);3-4H,2H2,1H3,(H,9,10).
What are the key properties of 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid?
5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid has a molecular weight of 735.62 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167561722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).