4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C24H26F2N6O2 — CID 144713207

IUPAC4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCc1cc(/N=C(\N)c2c(N[C@H]3CC(F)(F)C[C@H]3C#N)cc[nH]c2=O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C24H26F2N6O2/c1-14-10-16(4-5-17(14)23(34)32-8-2-3-9-32)30-21(28)20-18(6-7-29-22(20)33)31-19-12-24(25,26)11-15(19)13-27/h4-7,10,15,19H,2-3,8-9,11-12H2,1H3,(H2,28,30)(H2,29,31,33)/t15-,19-/m0/s1
InChIKeyJOGGXSVMTDNPTA-KXBFYZLASA-N
MW468.51 g/mol
LogP3.31
Rot. Bonds5

About 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713207) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713207
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCc1cc(/N=C(\N)c2c(N[C@H]3CC(F)(F)C[C@H]3C#N)cc[nH]c2=O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C24H26F2N6O2/c1-14-10-16(4-5-17(14)23(34)32-8-2-3-9-32)30-21(28)20-18(6-7-29-22(20)33)31-19-12-24(25,26)11-15(19)13-27/h4-7,10,15,19H,2-3,8-9,11-12H2,1H3,(H2,28,30)(H2,29,31,33)/t15-,19-/m0/s1
InChIKeyJOGGXSVMTDNPTA-KXBFYZLASA-N
XLogP3.31
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.31
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

4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
CID 137043208
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282181
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288620
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713020
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713191
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 145065603
(3Z)-4-[3-(cyanomethyl)-6-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3-ethylidene-N-[3-ethyl-4-[4-[2-oxo-2-[(3R)-pyrrolidin-3-yl]ethylidene]piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
CID 155119345
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713207) is 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is Cc1cc(/N=C(\N)c2c(N[C@H]3CC(F)(F)C[C@H]3C#N)cc[nH]c2=O)ccc1C(=O)N1CCCC1.
What is the InChIKey of 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is JOGGXSVMTDNPTA-KXBFYZLASA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-14-10-16(4-5-17(14)23(34)32-8-2-3-9-32)30-21(28)20-18(6-7-29-22(20)33)31-19-12-24(25,26)11-15(19)13-27/h4-7,10,15,19H,2-3,8-9,11-12H2,1H3,(H2,28,30)(H2,29,31,33)/t15-,19-/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 468.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).