(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

C21H22ClFN6O — CID 11532031

IUPAC(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C21H22ClFN6O/c1-14-12-19(27-26-14)25-18-7-2-4-15(24-18)13-28-8-10-29(11-9-28)21(30)16-5-3-6-17(22)20(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,25,26,27)
InChIKeyOLDJGLDAEVUBMQ-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.61
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 11532031) has the molecular formula C21H22ClFN6O and a molecular weight of 428.90 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID11532031
Molecular FormulaC21H22ClFN6O
Molecular Weight428.90 g/mol
Exact Mass428.15
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C21H22ClFN6O/c1-14-12-19(27-26-14)25-18-7-2-4-15(24-18)13-28-8-10-29(11-9-28)21(30)16-5-3-6-17(22)20(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,25,26,27)
InChIKeyOLDJGLDAEVUBMQ-UHFFFAOYSA-N
XLogP3.61
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 11532031) is (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is Cc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)n[nH]1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is OLDJGLDAEVUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O/c1-14-12-19(27-26-14)25-18-7-2-4-15(24-18)13-28-8-10-29(11-9-28)21(30)16-5-3-6-17(22)20(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,25,26,27).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 428.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).