(2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine

C21H34FN5 — CID 134567764

IUPAC(2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine
SMILESC=C(Nc1c(C)c(CCC)nn1C1C=CC=CC1)N[C@@H](C)CN(C)CCF
InChIInChI=1S/C21H34FN5/c1-6-10-20-17(3)21(27(25-20)19-11-8-7-9-12-19)24-18(4)23-16(2)15-26(5)14-13-22/h7-9,11,16,19,23-24H,4,6,10,12-15H2,1-3,5H3/t16-,19?/m0/s1
InChIKeyONTREQRVLYWODZ-UCFFOFKASA-N
MW375.54 g/mol
LogP3.96
Rot. Bonds11

About (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine

(2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine (PubChem CID 134567764) has the molecular formula C21H34FN5 and a molecular weight of 375.54 g/mol. Its IUPAC name is (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine
PubChem CID134567764
Molecular FormulaC21H34FN5
Molecular Weight375.54 g/mol
Exact Mass375.28
IUPAC Name(2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine
SMILESC=C(Nc1c(C)c(CCC)nn1C1C=CC=CC1)N[C@@H](C)CN(C)CCF
InChIInChI=1S/C21H34FN5/c1-6-10-20-17(3)21(27(25-20)19-11-8-7-9-12-19)24-18(4)23-16(2)15-26(5)14-13-22/h7-9,11,16,19,23-24H,4,6,10,12-15H2,1-3,5H3/t16-,19?/m0/s1
InChIKeyONTREQRVLYWODZ-UCFFOFKASA-N
XLogP3.96
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine (CID 134567764) is (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine is C=C(Nc1c(C)c(CCC)nn1C1C=CC=CC1)N[C@@H](C)CN(C)CCF.
What is the InChIKey of (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine?
The InChIKey is ONTREQRVLYWODZ-UCFFOFKASA-N. The full InChI is InChI=1S/C21H34FN5/c1-6-10-20-17(3)21(27(25-20)19-11-8-7-9-12-19)24-18(4)23-16(2)15-26(5)14-13-22/h7-9,11,16,19,23-24H,4,6,10,12-15H2,1-3,5H3/t16-,19?/m0/s1.
What are the key properties of (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine?
(2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine has a molecular weight of 375.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[1-[(2-cyclohexa-2,4-dien-1-yl-4-methyl-5-propylpyrazol-3-yl)amino]ethenyl]-1-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 134567764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).