N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

C20H35F4N7O2 — CID 140674719

IUPACN-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCC(C)C/N=C(\NC(=O)C1CN(C)NC1C(F)(F)F)NC1CC(C2CC(O)CCC2F)NN1
InChIInChI=1S/C20H35F4N7O2/c1-10(2)8-25-19(27-18(33)13-9-31(3)30-17(13)20(22,23)24)26-16-7-15(28-29-16)12-6-11(32)4-5-14(12)21/h10-17,28-30,32H,4-9H2,1-3H3,(H2,25,26,27,33)
InChIKeyHRLQZNYLTIHTAV-UHFFFAOYSA-N
MW481.54 g/mol
LogP0.39
Rot. Bonds5

About N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (PubChem CID 140674719) has the molecular formula C20H35F4N7O2 and a molecular weight of 481.54 g/mol. Its IUPAC name is N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
PubChem CID140674719
Molecular FormulaC20H35F4N7O2
Molecular Weight481.54 g/mol
Exact Mass481.28
IUPAC NameN-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCC(C)C/N=C(\NC(=O)C1CN(C)NC1C(F)(F)F)NC1CC(C2CC(O)CCC2F)NN1
InChIInChI=1S/C20H35F4N7O2/c1-10(2)8-25-19(27-18(33)13-9-31(3)30-17(13)20(22,23)24)26-16-7-15(28-29-16)12-6-11(32)4-5-14(12)21/h10-17,28-30,32H,4-9H2,1-3H3,(H2,25,26,27,33)
InChIKeyHRLQZNYLTIHTAV-UHFFFAOYSA-N
XLogP0.39
TPSA113.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The IUPAC name of N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (CID 140674719) is N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.
What is the SMILES notation for N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The canonical SMILES for N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is CC(C)C/N=C(\NC(=O)C1CN(C)NC1C(F)(F)F)NC1CC(C2CC(O)CCC2F)NN1.
What is the InChIKey of N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The InChIKey is HRLQZNYLTIHTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F4N7O2/c1-10(2)8-25-19(27-18(33)13-9-31(3)30-17(13)20(22,23)24)26-16-7-15(28-29-16)12-6-11(32)4-5-14(12)21/h10-17,28-30,32H,4-9H2,1-3H3,(H2,25,26,27,33).
What are the key properties of N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 0.39, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(2-fluoro-5-hydroxycyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is sourced from PubChem (CID 140674719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).