[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone

C28H30ClFN4O — CID 58127329

IUPAC[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CC[C@@H](Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1)N1CCCC1
InChIInChI=1S/C28H30ClFN4O/c29-25-18-31-23(15-19-9-10-21(13-19)28(35)34-11-1-2-12-34)16-24(25)26-7-4-8-27(33-26)32-17-20-5-3-6-22(30)14-20/h3-8,14,16,18-19,21H,1-2,9-13,15,17H2,(H,32,33)/t19-,21+/m1/s1
InChIKeyWQAPIJYMDHBOGJ-CTNGQTDRSA-N
MW493.03 g/mol
LogP6.13
Rot. Bonds7

About [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone

[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone (PubChem CID 58127329) has the molecular formula C28H30ClFN4O and a molecular weight of 493.03 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone
PubChem CID58127329
Molecular FormulaC28H30ClFN4O
Molecular Weight493.03 g/mol
Exact Mass492.21
IUPAC Name[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CC[C@@H](Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1)N1CCCC1
InChIInChI=1S/C28H30ClFN4O/c29-25-18-31-23(15-19-9-10-21(13-19)28(35)34-11-1-2-12-34)16-24(25)26-7-4-8-27(33-26)32-17-20-5-3-6-22(30)14-20/h3-8,14,16,18-19,21H,1-2,9-13,15,17H2,(H,32,33)/t19-,21+/m1/s1
InChIKeyWQAPIJYMDHBOGJ-CTNGQTDRSA-N
XLogP6.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[[(1R,3R)-3-aminocyclopentyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127344
6-[5-chloro-2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127379
6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127144
6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127051
6-[5-chloro-2-[[4-(methoxymethyl)cyclohexyl]methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127331
2-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 58127396
cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66936933
tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043985
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 70794043
6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[(3-methylphenyl)methyl]pyridin-2-amine
CID 58127337
4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
CID 70793954
4-[[5-chloro-4-[6-(pyridin-3-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexan-1-ol
CID 58127174

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone (CID 58127329) is [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CC[C@@H](Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1)N1CCCC1.
What is the InChIKey of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WQAPIJYMDHBOGJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H30ClFN4O/c29-25-18-31-23(15-19-9-10-21(13-19)28(35)34-11-1-2-12-34)16-24(25)26-7-4-8-27(33-26)32-17-20-5-3-6-22(30)14-20/h3-8,14,16,18-19,21H,1-2,9-13,15,17H2,(H,32,33)/t19-,21+/m1/s1.
What are the key properties of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone?
[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone has a molecular weight of 493.03 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58127329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).