N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide

C33H29ClF6N6O2 — CID 176739311

IUPACN-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N=C(/N)C(F)(F)F)c1cnc(CN2CCC(c3ccc(F)c4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)C(F)C2)c(CC2(C#N)CC2)c1
InChIInChI=1S/C33H29ClF6N6O2/c1-31(22-4-2-19(34)11-24(22)36)47-27-21(3-5-23(35)28(27)48-31)20-6-9-46(14-25(20)37)15-26-17(12-32(16-41)7-8-32)10-18(13-44-26)29(42)45-30(43)33(38,39)40/h2-5,10-11,13,20,25H,6-9,12,14-15H2,1H3,(H3,42,43,45)/t20?,25?,31-/m1/s1
InChIKeyGRJYRVXYRDZUKJ-UFOSTAODSA-N
MW691.08 g/mol
LogP7.08
Rot. Bonds7

About N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide

N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide (PubChem CID 176739311) has the molecular formula C33H29ClF6N6O2 and a molecular weight of 691.08 g/mol. Its IUPAC name is N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide
PubChem CID176739311
Molecular FormulaC33H29ClF6N6O2
Molecular Weight691.08 g/mol
Exact Mass690.19
IUPAC NameN-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N=C(/N)C(F)(F)F)c1cnc(CN2CCC(c3ccc(F)c4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)C(F)C2)c(CC2(C#N)CC2)c1
InChIInChI=1S/C33H29ClF6N6O2/c1-31(22-4-2-19(34)11-24(22)36)47-27-21(3-5-23(35)28(27)48-31)20-6-9-46(14-25(20)37)15-26-17(12-32(16-41)7-8-32)10-18(13-44-26)29(42)45-30(43)33(38,39)40/h2-5,10-11,13,20,25H,6-9,12,14-15H2,1H3,(H3,42,43,45)/t20?,25?,31-/m1/s1
InChIKeyGRJYRVXYRDZUKJ-UFOSTAODSA-N
XLogP7.08
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.08
LogP ≤ 57.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide?
The IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide (CID 176739311) is N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide.
What is the SMILES notation for N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide?
The canonical SMILES for N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide is [H]/N=C(\N=C(/N)C(F)(F)F)c1cnc(CN2CCC(c3ccc(F)c4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)C(F)C2)c(CC2(C#N)CC2)c1.
What is the InChIKey of N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide?
The InChIKey is GRJYRVXYRDZUKJ-UFOSTAODSA-N. The full InChI is InChI=1S/C33H29ClF6N6O2/c1-31(22-4-2-19(34)11-24(22)36)47-27-21(3-5-23(35)28(27)48-31)20-6-9-46(14-25(20)37)15-26-17(12-32(16-41)7-8-32)10-18(13-44-26)29(42)45-30(43)33(38,39)40/h2-5,10-11,13,20,25H,6-9,12,14-15H2,1H3,(H3,42,43,45)/t20?,25?,31-/m1/s1.
What are the key properties of N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide?
N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide has a molecular weight of 691.08 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2,2-trifluoroethylidene)-6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]pyridine-3-carboximidamide is sourced from PubChem (CID 176739311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).