(2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine

C26H36FN5O — CID 93009345

IUPAC(2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccco1)[C@@H](C)CC
InChIInChI=1S/C26H36FN5O/c1-5-20(3)31(18-23-8-7-17-33-23)19-24-25(6-2)28-32(22-11-9-21(27)10-12-22)26(24)30-15-13-29(4)14-16-30/h7-12,17,20H,5-6,13-16,18-19H2,1-4H3/t20-/m0/s1
InChIKeyPEVFVDFCRORQCL-FQEVSTJZSA-N
MW453.61 g/mol
LogP4.72
Rot. Bonds9

About (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine

(2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine (PubChem CID 93009345) has the molecular formula C26H36FN5O and a molecular weight of 453.61 g/mol. Its IUPAC name is (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine
PubChem CID93009345
Molecular FormulaC26H36FN5O
Molecular Weight453.61 g/mol
Exact Mass453.29
IUPAC Name(2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccco1)[C@@H](C)CC
InChIInChI=1S/C26H36FN5O/c1-5-20(3)31(18-23-8-7-17-33-23)19-24-25(6-2)28-32(22-11-9-21(27)10-12-22)26(24)30-15-13-29(4)14-16-30/h7-12,17,20H,5-6,13-16,18-19H2,1-4H3/t20-/m0/s1
InChIKeyPEVFVDFCRORQCL-FQEVSTJZSA-N
XLogP4.72
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine with MolForge

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Related Compounds

{4-[2-(3-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 1434724
{4-[2-(3-Fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 648347
5-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030
US10577360, Example 2
CID 138585124
2-{4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol
CID 16189790
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-6-phenylpyrimidin-4-amine
CID 7692538
3-tert-Butyl-5-{[(furan-2-ylmethyl)-amino]-methyl}-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135450638
5-(4-fluorophenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 651281
1-[1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]-4-(furan-2-carbonyl)piperazine
CID 20915570
N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 51104780
1-(furan-2-yl)-N-[(1-methyl-5-morpholin-4-yl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 51104782
N-[(S)-1-[6-(o-fluorophenyl)-3-pyridazinyl]-3-pyrrolidinyl]-2-furamide
CID 97042277

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine?
The IUPAC name of (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine (CID 93009345) is (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine?
The canonical SMILES for (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine is CCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccco1)[C@@H](C)CC.
What is the InChIKey of (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine?
The InChIKey is PEVFVDFCRORQCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36FN5O/c1-5-20(3)31(18-23-8-7-17-33-23)19-24-25(6-2)28-32(22-11-9-21(27)10-12-22)26(24)30-15-13-29(4)14-16-30/h7-12,17,20H,5-6,13-16,18-19H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine?
(2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine has a molecular weight of 453.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 93009345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).