5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide

C26H25ClF8N6O2 — CID 162611584

IUPAC5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide
SMILESCC(F)Oc1c(C(F)(C(F)(F)F)C(F)(F)F)nn(C)c1N=CC(=CN)c1ccc(Cl)c(C(=O)N(C(C)C)C2(C#N)CC2)c1
InChIInChI=1S/C26H25ClF8N6O2/c1-13(2)41(23(12-37)7-8-23)22(42)17-9-15(5-6-18(17)27)16(10-36)11-38-21-19(43-14(3)28)20(39-40(21)4)24(29,25(30,31)32)26(33,34)35/h5-6,9-11,13-14H,7-8,36H2,1-4H3
InChIKeyIQZINETYOPJWLH-UHFFFAOYSA-N
MW640.96 g/mol
LogP6.67
Rot. Bonds9

About 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide

5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide (PubChem CID 162611584) has the molecular formula C26H25ClF8N6O2 and a molecular weight of 640.96 g/mol. Its IUPAC name is 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide
PubChem CID162611584
Molecular FormulaC26H25ClF8N6O2
Molecular Weight640.96 g/mol
Exact Mass640.16
IUPAC Name5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide
SMILESCC(F)Oc1c(C(F)(C(F)(F)F)C(F)(F)F)nn(C)c1N=CC(=CN)c1ccc(Cl)c(C(=O)N(C(C)C)C2(C#N)CC2)c1
InChIInChI=1S/C26H25ClF8N6O2/c1-13(2)41(23(12-37)7-8-23)22(42)17-9-15(5-6-18(17)27)16(10-36)11-38-21-19(43-14(3)28)20(39-40(21)4)24(29,25(30,31)32)26(33,34)35/h5-6,9-11,13-14H,7-8,36H2,1-4H3
InChIKeyIQZINETYOPJWLH-UHFFFAOYSA-N
XLogP6.67
TPSA109.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.96
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate
CID 162611587
5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
CID 162611592
5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide
CID 162621226
N-(1-aminocyclopropyl)-5-[1-amino-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzamide
CID 149104201
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide
CID 130356907
2-chloro-N-(1-cyanocyclopropyl)-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]-N-(propan-2-yloxymethyl)benzamide
CID 155306050
[[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate
CID 147969933
[4-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]cyclohexyl] formate
CID 146293498
[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
CID 142500920
2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide
CID 160678047
2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]pyrazol-4-yl]-N-(ethoxymethyl)benzamide
CID 137481522
5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
CID 155592227

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide (CID 162611584) is 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide is CC(F)Oc1c(C(F)(C(F)(F)F)C(F)(F)F)nn(C)c1N=CC(=CN)c1ccc(Cl)c(C(=O)N(C(C)C)C2(C#N)CC2)c1.
What is the InChIKey of 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide?
The InChIKey is IQZINETYOPJWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF8N6O2/c1-13(2)41(23(12-37)7-8-23)22(42)17-9-15(5-6-18(17)27)16(10-36)11-38-21-19(43-14(3)28)20(39-40(21)4)24(29,25(30,31)32)26(33,34)35/h5-6,9-11,13-14H,7-8,36H2,1-4H3.
What are the key properties of 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide?
5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide has a molecular weight of 640.96 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-[4-(1-fluoroethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chloro-N-(1-cyanocyclopropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 162611584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).