4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile

C24H29F3N6O — CID 144713177

IUPAC4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.N/C(=N\c1ccc(C2(C(F)(F)F)CCCN2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O.CHN/c24-23(25,26)22(12-4-13-29-22)15-7-9-17(10-8-15)31-20(27)19-18(11-14-28-21(19)32)30-16-5-2-1-3-6-16;1-2/h7-11,14,16,29H,1-6,12-13H2,(H2,27,31)(H2,28,30,32);1H
InChIKeyIYRRBLOQJGIWDU-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.44
Rot. Bonds5

About 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile

4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713177) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713177
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.N/C(=N\c1ccc(C2(C(F)(F)F)CCCN2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O.CHN/c24-23(25,26)22(12-4-13-29-22)15-7-9-17(10-8-15)31-20(27)19-18(11-14-28-21(19)32)30-16-5-2-1-3-6-16;1-2/h7-11,14,16,29H,1-6,12-13H2,(H2,27,31)(H2,28,30,32);1H
InChIKeyIYRRBLOQJGIWDU-UHFFFAOYSA-N
XLogP4.44
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile (CID 144713177) is 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile is C#N.N/C(=N\c1ccc(C2(C(F)(F)F)CCCN2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is IYRRBLOQJGIWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.CHN/c24-23(25,26)22(12-4-13-29-22)15-7-9-17(10-8-15)31-20(27)19-18(11-14-28-21(19)32)30-16-5-2-1-3-6-16;1-2/h7-11,14,16,29H,1-6,12-13H2,(H2,27,31)(H2,28,30,32);1H.
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 474.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).