4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide

C25H27ClFN5O — CID 70793954

IUPAC4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H27ClFN5O/c1-28-25(33)17-8-10-19(11-9-17)31-24-13-20(21(26)15-30-24)22-6-3-7-23(32-22)29-14-16-4-2-5-18(27)12-16/h2-7,12-13,15,17,19H,8-11,14H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyDXPKNXVKILXJHO-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.26
Rot. Bonds7

About 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide

4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 70793954) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
PubChem CID70793954
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Name4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H27ClFN5O/c1-28-25(33)17-8-10-19(11-9-17)31-24-13-20(21(26)15-30-24)22-6-3-7-23(32-22)29-14-16-4-2-5-18(27)12-16/h2-7,12-13,15,17,19H,8-11,14H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyDXPKNXVKILXJHO-UHFFFAOYSA-N
XLogP5.26
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide (CID 70793954) is 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is DXPKNXVKILXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O/c1-28-25(33)17-8-10-19(11-9-17)31-24-13-20(21(26)15-30-24)22-6-3-7-23(32-22)29-14-16-4-2-5-18(27)12-16/h2-7,12-13,15,17,19H,8-11,14H2,1H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide?
4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 70793954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).