N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

C27H28ClFN8O2 — CID 169088377

IUPACN-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2Cl)CCN1C
InChIInChI=1S/C27H28ClFN8O2/c1-30-15-19-17-36(14-13-35(19)2)26-21(7-8-24(25(26)28)39-23-6-4-3-5-20(23)29)33-27(38)22-10-12-37(34-22)18-9-11-31-32-16-18/h3-12,16,19,30H,13-15,17H2,1-2H3,(H,33,38)/t19-/m0/s1
InChIKeyGVNCPBWLHARNQI-IBGZPJMESA-N
MW551.03 g/mol
LogP3.84
Rot. Bonds8

About N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 169088377) has the molecular formula C27H28ClFN8O2 and a molecular weight of 551.03 g/mol. Its IUPAC name is N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID169088377
Molecular FormulaC27H28ClFN8O2
Molecular Weight551.03 g/mol
Exact Mass550.20
IUPAC NameN-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2Cl)CCN1C
InChIInChI=1S/C27H28ClFN8O2/c1-30-15-19-17-36(14-13-35(19)2)26-21(7-8-24(25(26)28)39-23-6-4-3-5-20(23)29)33-27(38)22-10-12-37(34-22)18-9-11-31-32-16-18/h3-12,16,19,30H,13-15,17H2,1-2H3,(H,33,38)/t19-/m0/s1
InChIKeyGVNCPBWLHARNQI-IBGZPJMESA-N
XLogP3.84
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 169088377) is N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2Cl)CCN1C.
What is the InChIKey of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is GVNCPBWLHARNQI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28ClFN8O2/c1-30-15-19-17-36(14-13-35(19)2)26-21(7-8-24(25(26)28)39-23-6-4-3-5-20(23)29)33-27(38)22-10-12-37(34-22)18-9-11-31-32-16-18/h3-12,16,19,30H,13-15,17H2,1-2H3,(H,33,38)/t19-/m0/s1.
What are the key properties of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 551.03 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 169088377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).