[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone

C21H27ClN6O — CID 56587274

IUPAC[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCC(c3nc(C4CC4)n[nH]3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C21H27ClN6O/c22-17-12-16(21(29)28-8-2-1-3-9-28)13-23-20(17)27-10-6-15(7-11-27)19-24-18(25-26-19)14-4-5-14/h12-15H,1-11H2,(H,24,25,26)
InChIKeyMHAOWBKGKNCLHD-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.74
Rot. Bonds4

About [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 56587274) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID56587274
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCC(c3nc(C4CC4)n[nH]3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C21H27ClN6O/c22-17-12-16(21(29)28-8-2-1-3-9-28)13-23-20(17)27-10-6-15(7-11-27)19-24-18(25-26-19)14-4-5-14/h12-15H,1-11H2,(H,24,25,26)
InChIKeyMHAOWBKGKNCLHD-UHFFFAOYSA-N
XLogP3.74
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 53192439
N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 133295403
[6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133322869
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[5-chloro-6-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10320691
[5-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133335857
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192432
(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 138996513
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 56587274) is [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(N2CCC(c3nc(C4CC4)n[nH]3)CC2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is MHAOWBKGKNCLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c22-17-12-16(21(29)28-8-2-1-3-9-28)13-23-20(17)27-10-6-15(7-11-27)19-24-18(25-26-19)14-4-5-14/h12-15H,1-11H2,(H,24,25,26).
What are the key properties of [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 414.94 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 56587274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).