[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C28H32ClFN6O — CID 70794043

IUPAC[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C28H32ClFN6O/c1-35-12-4-8-25(35)28(37)36-13-10-21(11-14-36)33-27-16-22(23(29)18-32-27)24-7-3-9-26(34-24)31-17-19-5-2-6-20(30)15-19/h2-3,5-7,9,15-16,18,21,25H,4,8,10-14,17H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyGYLDXHXMWUNLIQ-VWLOTQADSA-N
MW523.06 g/mol
LogP5.05
Rot. Bonds7

About [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 70794043) has the molecular formula C28H32ClFN6O and a molecular weight of 523.06 g/mol. Its IUPAC name is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID70794043
Molecular FormulaC28H32ClFN6O
Molecular Weight523.06 g/mol
Exact Mass522.23
IUPAC Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C28H32ClFN6O/c1-35-12-4-8-25(35)28(37)36-13-10-21(11-14-36)33-27-16-22(23(29)18-32-27)24-7-3-9-26(34-24)31-17-19-5-2-6-20(30)15-19/h2-3,5-7,9,15-16,18,21,25H,4,8,10-14,17H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyGYLDXHXMWUNLIQ-VWLOTQADSA-N
XLogP5.05
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
CID 70793954
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
CID 70794022
cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66936933
5-chloro-N-cyclohex-3-en-1-yl-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
CID 66937052
N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70793963
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine
CID 77460758
tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043985
[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone
CID 58127329
N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 177382786
6-[5-chloro-2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127379
5-chloro-4-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-[4-(methylideneamino)cyclohexyl]pyridin-2-amine
CID 123903572
5-chloro-N-cyclohexyl-4-[6-[(3-fluorophenyl)methoxy]-2-pyridinyl]pyridin-2-amine
CID 70795337

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 70794043) is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is CN1CCC[C@H]1C(=O)N1CCC(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]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is GYLDXHXMWUNLIQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClFN6O/c1-35-12-4-8-25(35)28(37)36-13-10-21(11-14-36)33-27-16-22(23(29)18-32-27)24-7-3-9-26(34-24)31-17-19-5-2-6-20(30)15-19/h2-3,5-7,9,15-16,18,21,25H,4,8,10-14,17H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1.
What are the key properties of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 523.06 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 70794043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).