4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

C23H24F3N5O — CID 137282075

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)22(10-11-22)15-5-7-16(8-6-15)30-20(28)19-18(9-12-29-21(19)32)31-17-4-2-1-3-14(17)13-27/h5-9,12,14,17H,1-4,10-11H2,(H2,28,30)(H2,29,31,32)/t14?,17-/m0/s1
InChIKeyLRCHVKOYRAIFEQ-JRZJBTRGSA-N
MW443.47 g/mol
LogP4.50
Rot. Bonds5

About 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137282075) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137282075
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)22(10-11-22)15-5-7-16(8-6-15)30-20(28)19-18(9-12-29-21(19)32)31-17-4-2-1-3-14(17)13-27/h5-9,12,14,17H,1-4,10-11H2,(H2,28,30)(H2,29,31,32)/t14?,17-/m0/s1
InChIKeyLRCHVKOYRAIFEQ-JRZJBTRGSA-N
XLogP4.50
TPSA107.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
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-[[(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
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176712
(E)-3-[[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176720

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137282075) is 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is N#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is LRCHVKOYRAIFEQ-JRZJBTRGSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-23(25,26)22(10-11-22)15-5-7-16(8-6-15)30-20(28)19-18(9-12-29-21(19)32)31-17-4-2-1-3-14(17)13-27/h5-9,12,14,17H,1-4,10-11H2,(H2,28,30)(H2,29,31,32)/t14?,17-/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 443.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).