2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid

C24H25ClFN5O2 — CID 66937174

IUPAC2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
SMILESNC1CCC(Nc2cc(-c3cc(C(=O)O)cc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H25ClFN5O2/c25-20-13-29-23(30-18-6-4-17(27)5-7-18)11-19(20)21-9-15(24(32)33)10-22(31-21)28-12-14-2-1-3-16(26)8-14/h1-3,8-11,13,17-18H,4-7,12,27H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyPKNWSZOBHNMVKO-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.93
Rot. Bonds7

About 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid

2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid (PubChem CID 66937174) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
PubChem CID66937174
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
SMILESNC1CCC(Nc2cc(-c3cc(C(=O)O)cc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H25ClFN5O2/c25-20-13-29-23(30-18-6-4-17(27)5-7-18)11-19(20)21-9-15(24(32)33)10-22(31-21)28-12-14-2-1-3-16(26)8-14/h1-3,8-11,13,17-18H,4-7,12,27H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyPKNWSZOBHNMVKO-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 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid (CID 66937174) is 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid is NC1CCC(Nc2cc(-c3cc(C(=O)O)cc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is PKNWSZOBHNMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c25-20-13-29-23(30-18-6-4-17(27)5-7-18)11-19(20)21-9-15(24(32)33)10-22(31-21)28-12-14-2-1-3-16(26)8-14/h1-3,8-11,13,17-18H,4-7,12,27H2,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid?
2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(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 2-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 66937174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).