3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid

C24H25ClFN5O2 — CID 66955214

IUPAC3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
SMILESNC1CCC(Nc2c(C(=O)O)cc(-c3ccncc3Cl)nc2NCc2cccc(F)c2)CC1
InChIInChI=1S/C24H25ClFN5O2/c25-20-13-28-9-8-18(20)21-11-19(24(32)33)22(30-17-6-4-16(27)5-7-17)23(31-21)29-12-14-2-1-3-15(26)10-14/h1-3,8-11,13,16-17,30H,4-7,12,27H2,(H,29,31)(H,32,33)
InChIKeyZGPBUXOZVMDUKY-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.93
Rot. Bonds7

About 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid

3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid (PubChem CID 66955214) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
PubChem CID66955214
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
SMILESNC1CCC(Nc2c(C(=O)O)cc(-c3ccncc3Cl)nc2NCc2cccc(F)c2)CC1
InChIInChI=1S/C24H25ClFN5O2/c25-20-13-28-9-8-18(20)21-11-19(24(32)33)22(30-17-6-4-16(27)5-7-17)23(31-21)29-12-14-2-1-3-15(26)10-14/h1-3,8-11,13,16-17,30H,4-7,12,27H2,(H,29,31)(H,32,33)
InChIKeyZGPBUXOZVMDUKY-UHFFFAOYSA-N
XLogP4.93
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid (CID 66955214) is 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid is NC1CCC(Nc2c(C(=O)O)cc(-c3ccncc3Cl)nc2NCc2cccc(F)c2)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is ZGPBUXOZVMDUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c25-20-13-28-9-8-18(20)21-11-19(24(32)33)22(30-17-6-4-16(27)5-7-17)23(31-21)29-12-14-2-1-3-15(26)10-14/h1-3,8-11,13,16-17,30H,4-7,12,27H2,(H,29,31)(H,32,33).
What are the key properties of 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 469.95 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-pyridinyl)-2-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 66955214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).