[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C20H21FN6O — CID 56744478

IUPAC[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXOSBQHJKULDYBV-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.07
Rot. Bonds4

About [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 56744478) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID56744478
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXOSBQHJKULDYBV-UHFFFAOYSA-N
XLogP3.07
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Selitrectinib
CID 129103609
(6S,15S)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 162659419
3-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N,N-dimethylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 10112596
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22262550
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352
1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
CID 50942847
9-(4,6-dimethylpyrimidin-2-yl)-2-[(4-phenyl-1H-pyrazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 67289227
2-[(4,6-dimethyl-2-pyridinyl)amino]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155534544
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 58081164
N-[7-(5-fluoro-2-methylphenyl)-5-(1H-pyrazol-4-yl)-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 71115145
(6R)-9-fluoro-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 137458870

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 56744478) is [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)cn1.
What is the InChIKey of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is XOSBQHJKULDYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-22-20-23-9-15(10-24-20)19(28)27-8-2-3-14(12-27)18-17(11-25-26-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 380.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56744478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).