4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide

C24H27F3N6O2 — CID 144713457

IUPAC4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC1CCOC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(N2CCCC2)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N6O2/c25-24(26,27)21(33-10-1-2-11-33)15-3-5-17(6-4-15)31-22(29)20-18(7-9-30-23(20)34)32-19-14-35-12-8-16(19)13-28/h3-7,9,16,19,21H,1-2,8,10-12,14H2,(H2,29,31)(H2,30,32,34)/t16?,19-,21?/m0/s1
InChIKeyOKSWOWMZRSMZFZ-BSLVTKGXSA-N
MW488.51 g/mol
LogP3.45
Rot. Bonds6

About 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713457) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144713457
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN#CC1CCOC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(N2CCCC2)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N6O2/c25-24(26,27)21(33-10-1-2-11-33)15-3-5-17(6-4-15)31-22(29)20-18(7-9-30-23(20)34)32-19-14-35-12-8-16(19)13-28/h3-7,9,16,19,21H,1-2,8,10-12,14H2,(H2,29,31)(H2,30,32,34)/t16?,19-,21?/m0/s1
InChIKeyOKSWOWMZRSMZFZ-BSLVTKGXSA-N
XLogP3.45
TPSA119.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
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
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288760
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288767
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288768
4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288769

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 144713457) is 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide is N#CC1CCOC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(N2CCCC2)C(F)(F)F)cc1.
What is the InChIKey of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is OKSWOWMZRSMZFZ-BSLVTKGXSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c25-24(26,27)21(33-10-1-2-11-33)15-3-5-17(6-4-15)31-22(29)20-18(7-9-30-23(20)34)32-19-14-35-12-8-16(19)13-28/h3-7,9,16,19,21H,1-2,8,10-12,14H2,(H2,29,31)(H2,30,32,34)/t16?,19-,21?/m0/s1.
What are the key properties of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 488.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).