(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C18H28F3N5O — CID 29169799

IUPAC(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCC(F)(F)F)C2
InChIInChI=1S/C18H28F3N5O/c1-3-6-26-15-5-4-13(22-12-18(19,20)21)11-14(15)16(23-26)17(27)25-9-7-24(2)8-10-25/h13,22H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyROBWUPLDJQGDSU-ZDUSSCGKSA-N
MW387.45 g/mol
LogP1.69
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 29169799) has the molecular formula C18H28F3N5O and a molecular weight of 387.45 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID29169799
Molecular FormulaC18H28F3N5O
Molecular Weight387.45 g/mol
Exact Mass387.22
IUPAC Name(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCC(F)(F)F)C2
InChIInChI=1S/C18H28F3N5O/c1-3-6-26-15-5-4-13(22-12-18(19,20)21)11-14(15)16(23-26)17(27)25-9-7-24(2)8-10-25/h13,22H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyROBWUPLDJQGDSU-ZDUSSCGKSA-N
XLogP1.69
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperazin-1-yl)-[5-(2-methylpropylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45164495
[5-[(2-chlorophenyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160212
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
[(5S)-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51631234
(4-methylpiperazin-1-yl)-[5-[(1-phenylcyclopentyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159141
[5-(prop-2-enylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161871
[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45162562
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
morpholin-4-yl-[(5S)-1-propyl-5-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26231913
[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161746
[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45164358

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 29169799) is (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCC(F)(F)F)C2.
What is the InChIKey of (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is ROBWUPLDJQGDSU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28F3N5O/c1-3-6-26-15-5-4-13(22-12-18(19,20)21)11-14(15)16(23-26)17(27)25-9-7-24(2)8-10-25/h13,22H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 387.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 29169799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).