[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone

C29H27ClFN5O — CID 58127147

IUPAC[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H27ClFN5O/c30-26-19-33-24(15-20-9-12-36(13-10-20)29(37)22-5-3-11-32-18-22)16-25(26)27-7-2-8-28(35-27)34-17-21-4-1-6-23(31)14-21/h1-8,11,14,16,18-20H,9-10,12-13,15,17H2,(H,34,35)
InChIKeyQEHYGRUONXAFSS-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.04
Rot. Bonds7

About [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone

[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 58127147) has the molecular formula C29H27ClFN5O and a molecular weight of 516.02 g/mol. Its IUPAC name is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID58127147
Molecular FormulaC29H27ClFN5O
Molecular Weight516.02 g/mol
Exact Mass515.19
IUPAC Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H27ClFN5O/c30-26-19-33-24(15-20-9-12-36(13-10-20)29(37)22-5-3-11-32-18-22)16-25(26)27-7-2-8-28(35-27)34-17-21-4-1-6-23(31)14-21/h1-8,11,14,16,18-20H,9-10,12-13,15,17H2,(H,34,35)
InChIKeyQEHYGRUONXAFSS-UHFFFAOYSA-N
XLogP6.04
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
CID 470748
13-[2-(2-Aminopyridin-4-yl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470751
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470758
13-(Benzylamino)-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470668
4-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxamide
CID 470763
Rac-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-ethylpiperidin-1-yl)methanone
CID 23725698
(5-Chloro-6-((6-methylpyridin-3-yl)amino)pyridin-3-yl)-((2R)-2-ethylpiperidin-1-yl)methanone
CID 23725699
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 58127147) is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC(Cc2cc(-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]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is QEHYGRUONXAFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O/c30-26-19-33-24(15-20-9-12-36(13-10-20)29(37)22-5-3-11-32-18-22)16-25(26)27-7-2-8-28(35-27)34-17-21-4-1-6-23(31)14-21/h1-8,11,14,16,18-20H,9-10,12-13,15,17H2,(H,34,35).
What are the key properties of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 516.02 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 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]methyl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 58127147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).