2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane

C42H42Cl2FN11O5 — CID 159654473

IUPAC2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane
SMILESCNC(=O)c1ccnc(Nc2cc(Nc3ccc(Cl)cc3C)c(C(=O)NC)cn2)c1.CNC(=O)c1cnc(Nc2cc(C(=O)O)ccn2)cc1Nc1ccc(Cl)cc1C.[2H]CF
InChIInChI=1S/C21H21ClN6O2.C20H18ClN5O3.CH3F/c1-12-8-14(22)4-5-16(12)27-17-10-19(26-11-15(17)21(30)24-3)28-18-9-13(6-7-25-18)20(29)23-2;1-11-7-13(21)3-4-15(11)25-16-9-18(24-10-14(16)19(27)22-2)26-17-8-12(20(28)29)5-6-23-17;1-2/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,25,26,27,28);3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26);1H3/i;;1D
InChIKeyMRZRHOBMWMFPEA-PRQZKWGPSA-N
MW871.78 g/mol
LogP8.21
Rot. Bonds12

About 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane

2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane (PubChem CID 159654473) has the molecular formula C42H42Cl2FN11O5 and a molecular weight of 871.78 g/mol. Its IUPAC name is 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane.

Molecular Properties

Compound Name2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane
PubChem CID159654473
Molecular FormulaC42H42Cl2FN11O5
Molecular Weight871.78 g/mol
Exact Mass870.28
IUPAC Name2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane
SMILESCNC(=O)c1ccnc(Nc2cc(Nc3ccc(Cl)cc3C)c(C(=O)NC)cn2)c1.CNC(=O)c1cnc(Nc2cc(C(=O)O)ccn2)cc1Nc1ccc(Cl)cc1C.[2H]CF
InChIInChI=1S/C21H21ClN6O2.C20H18ClN5O3.CH3F/c1-12-8-14(22)4-5-16(12)27-17-10-19(26-11-15(17)21(30)24-3)28-18-9-13(6-7-25-18)20(29)23-2;1-11-7-13(21)3-4-15(11)25-16-9-18(24-10-14(16)19(27)22-2)26-17-8-12(20(28)29)5-6-23-17;1-2/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,25,26,27,28);3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26);1H3/i;;1D
InChIKeyMRZRHOBMWMFPEA-PRQZKWGPSA-N
XLogP8.21
TPSA224.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.78
LogP ≤ 58.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane?
The IUPAC name of 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane (CID 159654473) is 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane.
What is the SMILES notation for 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane?
The canonical SMILES for 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane is CNC(=O)c1ccnc(Nc2cc(Nc3ccc(Cl)cc3C)c(C(=O)NC)cn2)c1.CNC(=O)c1cnc(Nc2cc(C(=O)O)ccn2)cc1Nc1ccc(Cl)cc1C.[2H]CF.
What is the InChIKey of 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane?
The InChIKey is MRZRHOBMWMFPEA-PRQZKWGPSA-N. The full InChI is InChI=1S/C21H21ClN6O2.C20H18ClN5O3.CH3F/c1-12-8-14(22)4-5-16(12)27-17-10-19(26-11-15(17)21(30)24-3)28-18-9-13(6-7-25-18)20(29)23-2;1-11-7-13(21)3-4-15(11)25-16-9-18(24-10-14(16)19(27)22-2)26-17-8-12(20(28)29)5-6-23-17;1-2/h4-11H,1-3H3,(H,23,29)(H,24,30)(H2,25,26,27,28);3-10H,1-2H3,(H,22,27)(H,28,29)(H2,23,24,25,26);1H3/i;;1D.
What are the key properties of 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane?
2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane has a molecular weight of 871.78 g/mol, XLogP of 8.21, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-2-methylanilino)-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-4-carboxylic acid;4-(4-chloro-2-methylanilino)-N-methyl-6-[[4-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 159654473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).