[(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone

C20H21ClN6O2 — CID 126746481

IUPAC[(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(Cl)cn3)C2)c(-n2nccn2)c1
InChIInChI=1S/C20H21ClN6O2/c1-29-16-5-6-17(18(11-16)27-23-8-9-24-27)20(28)26-10-2-3-15(13-26)25-19-7-4-14(21)12-22-19/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyJJFQSYJRYMTYCG-OAHLLOKOSA-N
MW412.88 g/mol
LogP3.04
Rot. Bonds5

About [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone

[(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 126746481) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID126746481
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name[(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(Cl)cn3)C2)c(-n2nccn2)c1
InChIInChI=1S/C20H21ClN6O2/c1-29-16-5-6-17(18(11-16)27-23-8-9-24-27)20(28)26-10-2-3-15(13-26)25-19-7-4-14(21)12-22-19/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyJJFQSYJRYMTYCG-OAHLLOKOSA-N
XLogP3.04
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 126746481) is [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(Cl)cn3)C2)c(-n2nccn2)c1.
What is the InChIKey of [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JJFQSYJRYMTYCG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-29-16-5-6-17(18(11-16)27-23-8-9-24-27)20(28)26-10-2-3-15(13-26)25-19-7-4-14(21)12-22-19/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 412.88 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 126746481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).