1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide

C39H61ClN6O2 — CID 176964479

IUPAC1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide
SMILESCCC(C)(C)C1CCC(N2CC(Oc3ccc(C(=O)NC)nc3)C2)C1.CCC(C)(C)C1CCC(N2CCN(c3ccc(Cl)cn3)CC2)C1
InChIInChI=1S/C20H31N3O2.C19H30ClN3/c1-5-20(2,3)14-6-7-15(10-14)23-12-17(13-23)25-16-8-9-18(22-11-16)19(24)21-4;1-4-19(2,3)15-5-7-17(13-15)22-9-11-23(12-10-22)18-8-6-16(20)14-21-18/h8-9,11,14-15,17H,5-7,10,12-13H2,1-4H3,(H,21,24);6,8,14-15,17H,4-5,7,9-13H2,1-3H3
InChIKeyVUMRAQRCCUWCDG-UHFFFAOYSA-N
MW681.41 g/mol
LogP7.57
Rot. Bonds10

About 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide

1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide (PubChem CID 176964479) has the molecular formula C39H61ClN6O2 and a molecular weight of 681.41 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide
PubChem CID176964479
Molecular FormulaC39H61ClN6O2
Molecular Weight681.41 g/mol
Exact Mass680.45
IUPAC Name1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide
SMILESCCC(C)(C)C1CCC(N2CC(Oc3ccc(C(=O)NC)nc3)C2)C1.CCC(C)(C)C1CCC(N2CCN(c3ccc(Cl)cn3)CC2)C1
InChIInChI=1S/C20H31N3O2.C19H30ClN3/c1-5-20(2,3)14-6-7-15(10-14)23-12-17(13-23)25-16-8-9-18(22-11-16)19(24)21-4;1-4-19(2,3)15-5-7-17(13-15)22-9-11-23(12-10-22)18-8-6-16(20)14-21-18/h8-9,11,14-15,17H,5-7,10,12-13H2,1-4H3,(H,21,24);6,8,14-15,17H,4-5,7,9-13H2,1-3H3
InChIKeyVUMRAQRCCUWCDG-UHFFFAOYSA-N
XLogP7.57
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.41
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide with MolForge

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Related Compounds

N-methyl-5-[4-[(3S)-5-(2-methylbutan-2-yl)oxolan-3-yl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964817
N-cyclopropyl-3-fluoro-5-[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964762
5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide
CID 176964506
1-(5-chloro-2-pyridinyl)-N-(2-methylbutan-2-yl)piperidine-4-carboxamide
CID 39394641
5-[4-[3-(2,2-dimethylpropyl)piperidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748206
5-[4-[(1S)-3-tert-butylcyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 176965172
5-[4-(4-tert-butylpiperidin-1-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748280
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
2-(5-chloro-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79035612
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63237417
N-methyl-5-[4-[5-(2-methylbutan-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964726
tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 58456721

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide (CID 176964479) is 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide is CCC(C)(C)C1CCC(N2CC(Oc3ccc(C(=O)NC)nc3)C2)C1.CCC(C)(C)C1CCC(N2CCN(c3ccc(Cl)cn3)CC2)C1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide?
The InChIKey is VUMRAQRCCUWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.C19H30ClN3/c1-5-20(2,3)14-6-7-15(10-14)23-12-17(13-23)25-16-8-9-18(22-11-16)19(24)21-4;1-4-19(2,3)15-5-7-17(13-15)22-9-11-23(12-10-22)18-8-6-16(20)14-21-18/h8-9,11,14-15,17H,5-7,10,12-13H2,1-4H3,(H,21,24);6,8,14-15,17H,4-5,7,9-13H2,1-3H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide?
1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide has a molecular weight of 681.41 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazine;N-methyl-5-[1-[3-(2-methylbutan-2-yl)cyclopentyl]azetidin-3-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 176964479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).