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

C22H19ClF10N6O2 — CID 149104201

IUPACN-(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
SMILESCn1nc(OCC(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N=CC(=CN)c1ccc(Cl)c(C(=O)NC2(N)CC2)c1
InChIInChI=1S/C22H19ClF10N6O2/c1-39-15(14(20(26,27)28)17(38-39)41-9-19(24,25)21(29,30)22(31,32)33)36-8-11(7-34)10-2-3-13(23)12(6-10)16(40)37-18(35)4-5-18/h2-3,6-8H,4-5,9,34-35H2,1H3,(H,37,40)
InChIKeyVKPJWFYDHCXWFE-UHFFFAOYSA-N
MW624.87 g/mol
LogP5.18
Rot. Bonds9

About 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

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 (PubChem CID 149104201) has the molecular formula C22H19ClF10N6O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID149104201
Molecular FormulaC22H19ClF10N6O2
Molecular Weight624.87 g/mol
Exact Mass624.11
IUPAC NameN-(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
SMILESCn1nc(OCC(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N=CC(=CN)c1ccc(Cl)c(C(=O)NC2(N)CC2)c1
InChIInChI=1S/C22H19ClF10N6O2/c1-39-15(14(20(26,27)28)17(38-39)41-9-19(24,25)21(29,30)22(31,32)33)36-8-11(7-34)10-2-3-13(23)12(6-10)16(40)37-18(35)4-5-18/h2-3,6-8H,4-5,9,34-35H2,1H3,(H,37,40)
InChIKeyVKPJWFYDHCXWFE-UHFFFAOYSA-N
XLogP5.18
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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
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-(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
5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide
CID 167067602
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
[2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol
CID 129306041
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-[2-(trifluoromethoxy)ethoxy]-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283575
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(5,6,6-trifluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 137419629
N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
CID 163938571
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129306014
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-(1-pyridin-2-ylcyclopropyl)benzamide
CID 126498354
2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129305995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(OCC(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N=CC(=CN)c1ccc(Cl)c(C(=O)NC2(N)CC2)c1.
What is the InChIKey of 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?
The InChIKey is VKPJWFYDHCXWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF10N6O2/c1-39-15(14(20(26,27)28)17(38-39)41-9-19(24,25)21(29,30)22(31,32)33)36-8-11(7-34)10-2-3-13(23)12(6-10)16(40)37-18(35)4-5-18/h2-3,6-8H,4-5,9,34-35H2,1H3,(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 624.87 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149104201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).