(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide

C18H21F3N6 — CID 143370547

IUPAC(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide
SMILESC=C/C=N\C(=N/CC(F)(F)F)N1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C18H21F3N6/c1-2-7-22-17(23-12-18(19,20)21)27-8-3-4-15(11-27)25-14-5-6-16-13(9-14)10-24-26-16/h2,5-7,9-10,15,25H,1,3-4,8,11-12H2,(H,24,26)/b22-7-,23-17+
InChIKeyXDIRRKJECRCYQX-RQMWHWEXSA-N
MW378.40 g/mol
LogP3.61
Rot. Bonds4

About (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide

(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide (PubChem CID 143370547) has the molecular formula C18H21F3N6 and a molecular weight of 378.40 g/mol. Its IUPAC name is (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound Name(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide
PubChem CID143370547
Molecular FormulaC18H21F3N6
Molecular Weight378.40 g/mol
Exact Mass378.18
IUPAC Name(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide
SMILESC=C/C=N\C(=N/CC(F)(F)F)N1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C18H21F3N6/c1-2-7-22-17(23-12-18(19,20)21)27-8-3-4-15(11-27)25-14-5-6-16-13(9-14)10-24-26-16/h2,5-7,9-10,15,25H,1,3-4,8,11-12H2,(H,24,26)/b22-7-,23-17+
InChIKeyXDIRRKJECRCYQX-RQMWHWEXSA-N
XLogP3.61
TPSA68.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide?
The IUPAC name of (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide (CID 143370547) is (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide.
What is the SMILES notation for (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide?
The canonical SMILES for (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide is C=C/C=N\C(=N/CC(F)(F)F)N1CCCC(Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide?
The InChIKey is XDIRRKJECRCYQX-RQMWHWEXSA-N. The full InChI is InChI=1S/C18H21F3N6/c1-2-7-22-17(23-12-18(19,20)21)27-8-3-4-15(11-27)25-14-5-6-16-13(9-14)10-24-26-16/h2,5-7,9-10,15,25H,1,3-4,8,11-12H2,(H,24,26)/b22-7-,23-17+.
What are the key properties of (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide?
(NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide has a molecular weight of 378.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-3-(1H-indazol-5-ylamino)-N-prop-2-enylidene-N'-(2,2,2-trifluoroethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 143370547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).