N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C24H23F4N7 — CID 121298947

IUPACN-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3cnc(C(F)(F)F)cc3F)CC2)c2ccccc12
InChIInChI=1S/C24H23F4N7/c1-34-20(6-9-31-34)22-17-4-2-3-5-18(17)23(33-32-22)35-10-7-16(8-11-35)29-13-15-14-30-21(12-19(15)25)24(26,27)28/h2-6,9,12,14,16,29H,7-8,10-11,13H2,1H3
InChIKeyPTFKJXRTYYXDSA-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.34
Rot. Bonds5

About N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 121298947) has the molecular formula C24H23F4N7 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
PubChem CID121298947
Molecular FormulaC24H23F4N7
Molecular Weight485.49 g/mol
Exact Mass485.20
IUPAC NameN-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3cnc(C(F)(F)F)cc3F)CC2)c2ccccc12
InChIInChI=1S/C24H23F4N7/c1-34-20(6-9-31-34)22-17-4-2-3-5-18(17)23(33-32-22)35-10-7-16(8-11-35)29-13-15-14-30-21(12-19(15)25)24(26,27)28/h2-6,9,12,14,16,29H,7-8,10-11,13H2,1H3
InChIKeyPTFKJXRTYYXDSA-UHFFFAOYSA-N
XLogP4.34
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 121298947) is N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3cnc(C(F)(F)F)cc3F)CC2)c2ccccc12.
What is the InChIKey of N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is PTFKJXRTYYXDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7/c1-34-20(6-9-31-34)22-17-4-2-3-5-18(17)23(33-32-22)35-10-7-16(8-11-35)29-13-15-14-30-21(12-19(15)25)24(26,27)28/h2-6,9,12,14,16,29H,7-8,10-11,13H2,1H3.
What are the key properties of N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 485.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 121298947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).