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

C23H24F3N5O2 — CID 137288767

IUPAC4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CC3)cc2)CCCOC1
InChIInChI=1S/C23H24F3N5O2/c24-23(25,26)22(8-9-22)15-2-4-16(5-3-15)30-19(28)18-17(6-12-29-20(18)32)31-21(10-11-27)7-1-13-33-14-21/h2-6,12H,1,7-10,13-14H2,(H2,28,30)(H2,29,31,32)/t21-/m0/s1
InChIKeyRYMZKYVLYNIIKR-NRFANRHFSA-N
MW459.47 g/mol
LogP3.88
Rot. Bonds6

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

4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137288767) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137288767
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CC3)cc2)CCCOC1
InChIInChI=1S/C23H24F3N5O2/c24-23(25,26)22(8-9-22)15-2-4-16(5-3-15)30-19(28)18-17(6-12-29-20(18)32)31-21(10-11-27)7-1-13-33-14-21/h2-6,12H,1,7-10,13-14H2,(H2,28,30)(H2,29,31,32)/t21-/m0/s1
InChIKeyRYMZKYVLYNIIKR-NRFANRHFSA-N
XLogP3.88
TPSA116.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
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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Related Compounds

(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282075
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137288585
4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288590
N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-(oxan-3-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288605
4-[[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137288631
4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
CID 137288692
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288768
N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288773
acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713356
4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713380

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137288767) is 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is N#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CC3)cc2)CCCOC1.
What is the InChIKey of 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is RYMZKYVLYNIIKR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c24-23(25,26)22(8-9-22)15-2-4-16(5-3-15)30-19(28)18-17(6-12-29-20(18)32)31-21(10-11-27)7-1-13-33-14-21/h2-6,12H,1,7-10,13-14H2,(H2,28,30)(H2,29,31,32)/t21-/m0/s1.
What are the key properties of 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 459.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).