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

C20H21ClFN7O — CID 11640550

IUPAC(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cncc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C20H21ClFN7O/c1-13-9-17(27-26-13)25-18-11-23-10-14(24-18)12-28-5-7-29(8-6-28)20(30)15-3-2-4-16(21)19(15)22/h2-4,9-11H,5-8,12H2,1H3,(H2,24,25,26,27)
InChIKeyMTOPFQOJMMPVRC-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.00
Rot. Bonds5

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

(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 11640550) has the molecular formula C20H21ClFN7O and a molecular weight of 429.89 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID11640550
Molecular FormulaC20H21ClFN7O
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cncc(CN3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C20H21ClFN7O/c1-13-9-17(27-26-13)25-18-11-23-10-14(24-18)12-28-5-7-29(8-6-28)20(30)15-3-2-4-16(21)19(15)22/h2-4,9-11H,5-8,12H2,1H3,(H2,24,25,26,27)
InChIKeyMTOPFQOJMMPVRC-UHFFFAOYSA-N
XLogP3.00
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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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]pyrazin-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone (CID 11640550) is (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone is Cc1cc(Nc2cncc(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]pyrazin-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is MTOPFQOJMMPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O/c1-13-9-17(27-26-13)25-18-11-23-10-14(24-18)12-28-5-7-29(8-6-28)20(30)15-3-2-4-16(21)19(15)22/h2-4,9-11H,5-8,12H2,1H3,(H2,24,25,26,27).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 429.89 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrazin-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11640550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).