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

C26H36FN5O — CID 93009346

IUPAC(2R)-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-/m1/s1
InChIKeyPEVFVDFCRORQCL-HXUWFJFHSA-N
MW453.61 g/mol
LogP4.72
Rot. Bonds9

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

(2R)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine (PubChem CID 93009346) has the molecular formula C26H36FN5O and a molecular weight of 453.61 g/mol. Its IUPAC name is (2R)-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(2R)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine
PubChem CID93009346
Molecular FormulaC26H36FN5O
Molecular Weight453.61 g/mol
Exact Mass453.29
IUPAC Name(2R)-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-/m1/s1
InChIKeyPEVFVDFCRORQCL-HXUWFJFHSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine (CID 93009346) is (2R)-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 (2R)-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 (2R)-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 (2R)-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-HXUWFJFHSA-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-/m1/s1.
What are the key properties of (2R)-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)butan-2-amine?
(2R)-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 (2R)-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 93009346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).