N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C24H24ClFN6 — CID 86342591

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3ccc(F)cc3Cl)CC2)c2ccccc12
InChIInChI=1S/C24H24ClFN6/c1-31-22(8-11-28-31)23-19-4-2-3-5-20(19)24(30-29-23)32-12-9-18(10-13-32)27-15-16-6-7-17(26)14-21(16)25/h2-8,11,14,18,27H,9-10,12-13,15H2,1H3
InChIKeyCXIWSEVJFVNDMQ-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.58
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86342591) has the molecular formula C24H24ClFN6 and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
PubChem CID86342591
Molecular FormulaC24H24ClFN6
Molecular Weight450.95 g/mol
Exact Mass450.17
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3ccc(F)cc3Cl)CC2)c2ccccc12
InChIInChI=1S/C24H24ClFN6/c1-31-22(8-11-28-31)23-19-4-2-3-5-20(19)24(30-29-23)32-12-9-18(10-13-32)27-15-16-6-7-17(26)14-21(16)25/h2-8,11,14,18,27H,9-10,12-13,15H2,1H3
InChIKeyCXIWSEVJFVNDMQ-UHFFFAOYSA-N
XLogP4.58
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86342591) is N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3ccc(F)cc3Cl)CC2)c2ccccc12.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is CXIWSEVJFVNDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6/c1-31-22(8-11-28-31)23-19-4-2-3-5-20(19)24(30-29-23)32-12-9-18(10-13-32)27-15-16-6-7-17(26)14-21(16)25/h2-8,11,14,18,27H,9-10,12-13,15H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 450.95 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86342591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).