N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine

C24H29ClFN5 — CID 167098518

IUPACN-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine
SMILES[H]/N=C(/c1nc(N2CCNC(=C)C2C)ccc1Nc1ccc(Cl)c(F)c1)C1CCCCC1
InChIInChI=1S/C24H29ClFN5/c1-15-16(2)31(13-12-28-15)22-11-10-21(29-18-8-9-19(25)20(26)14-18)24(30-22)23(27)17-6-4-3-5-7-17/h8-11,14,16-17,27-29H,1,3-7,12-13H2,2H3/b27-23+
InChIKeyGPFIVRGWKJMUJV-SLEBQGDGSA-N
MW441.98 g/mol
LogP5.88
Rot. Bonds5

About N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine

N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine (PubChem CID 167098518) has the molecular formula C24H29ClFN5 and a molecular weight of 441.98 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine
PubChem CID167098518
Molecular FormulaC24H29ClFN5
Molecular Weight441.98 g/mol
Exact Mass441.21
IUPAC NameN-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine
SMILES[H]/N=C(/c1nc(N2CCNC(=C)C2C)ccc1Nc1ccc(Cl)c(F)c1)C1CCCCC1
InChIInChI=1S/C24H29ClFN5/c1-15-16(2)31(13-12-28-15)22-11-10-21(29-18-8-9-19(25)20(26)14-18)24(30-22)23(27)17-6-4-3-5-7-17/h8-11,14,16-17,27-29H,1,3-7,12-13H2,2H3/b27-23+
InChIKeyGPFIVRGWKJMUJV-SLEBQGDGSA-N
XLogP5.88
TPSA64.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine (CID 167098518) is N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine is [H]/N=C(/c1nc(N2CCNC(=C)C2C)ccc1Nc1ccc(Cl)c(F)c1)C1CCCCC1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine?
The InChIKey is GPFIVRGWKJMUJV-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H29ClFN5/c1-15-16(2)31(13-12-28-15)22-11-10-21(29-18-8-9-19(25)20(26)14-18)24(30-22)23(27)17-6-4-3-5-7-17/h8-11,14,16-17,27-29H,1,3-7,12-13H2,2H3/b27-23+.
What are the key properties of N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine?
N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine has a molecular weight of 441.98 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-2-(cyclohexanecarboximidoyl)-6-(2-methyl-3-methylidenepiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 167098518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).