4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

C25H29F3N6O — CID 144713204

IUPAC4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC(N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)C(C#N)C1)C1CC1
InChIInChI=1S/C25H29F3N6O/c1-14(15-2-3-15)32-19-8-9-20(16(12-19)13-29)34-21-10-11-31-24(35)22(21)23(30)33-18-6-4-17(5-7-18)25(26,27)28/h4-7,10-11,14-16,19-20,32H,2-3,8-9,12H2,1H3,(H2,30,33)(H2,31,34,35)/t14?,16?,19-,20+/m0/s1
InChIKeyKBHJGKKJISAOGO-FDDYUBGGSA-N
MW486.54 g/mol
LogP4.29
Rot. Bonds7

About 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713204) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144713204
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC(N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)C(C#N)C1)C1CC1
InChIInChI=1S/C25H29F3N6O/c1-14(15-2-3-15)32-19-8-9-20(16(12-19)13-29)34-21-10-11-31-24(35)22(21)23(30)33-18-6-4-17(5-7-18)25(26,27)28/h4-7,10-11,14-16,19-20,32H,2-3,8-9,12H2,1H3,(H2,30,33)(H2,31,34,35)/t14?,16?,19-,20+/m0/s1
InChIKeyKBHJGKKJISAOGO-FDDYUBGGSA-N
XLogP4.29
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.29
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'}

Analyze 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide with MolForge

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Related Compounds

3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 144713204) is 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is CC(N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(F)(F)F)cc2)C(C#N)C1)C1CC1.
What is the InChIKey of 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is KBHJGKKJISAOGO-FDDYUBGGSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-14(15-2-3-15)32-19-8-9-20(16(12-19)13-29)34-21-10-11-31-24(35)22(21)23(30)33-18-6-4-17(5-7-18)25(26,27)28/h4-7,10-11,14-16,19-20,32H,2-3,8-9,12H2,1H3,(H2,30,33)(H2,31,34,35)/t14?,16?,19-,20+/m0/s1.
What are the key properties of 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 486.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).