N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide

C42H51F3N8O5 — CID 155024683

IUPACN-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESCC(c1ccc(NC(=O)C(NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)C(NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1
InChIInChI=1S/C42H51F3N8O5/c1-27(36(40(56)52-20-22-58-23-21-52)49-38(54)35-14-17-47-53(35)32-15-18-51(2)19-16-32)30-12-13-34(33(43)25-30)48-39(55)37(29-9-5-3-4-6-10-29)50-41(57)42(44,45)31-11-7-8-28(24-31)26-46/h7-8,11-14,17,24-25,27,29,32,36-37H,3-6,9-10,15-16,18-23H2,1-2H3,(H,48,55)(H,49,54)(H,50,57)
InChIKeyYBDVEXRKLVJVEF-UHFFFAOYSA-N
MW804.92 g/mol
LogP5.11
Rot. Bonds12

About N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide

N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (PubChem CID 155024683) has the molecular formula C42H51F3N8O5 and a molecular weight of 804.92 g/mol. Its IUPAC name is N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
PubChem CID155024683
Molecular FormulaC42H51F3N8O5
Molecular Weight804.92 g/mol
Exact Mass804.39
IUPAC NameN-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESCC(c1ccc(NC(=O)C(NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)C(NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1
InChIInChI=1S/C42H51F3N8O5/c1-27(36(40(56)52-20-22-58-23-21-52)49-38(54)35-14-17-47-53(35)32-15-18-51(2)19-16-32)30-12-13-34(33(43)25-30)48-39(55)37(29-9-5-3-4-6-10-29)50-41(57)42(44,45)31-11-7-8-28(24-31)26-46/h7-8,11-14,17,24-25,27,29,32,36-37H,3-6,9-10,15-16,18-23H2,1-2H3,(H,48,55)(H,49,54)(H,50,57)
InChIKeyYBDVEXRKLVJVEF-UHFFFAOYSA-N
XLogP5.11
TPSA161.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.92
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (CID 155024683) is N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is CC(c1ccc(NC(=O)C(NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)C(NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.
What is the InChIKey of N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The InChIKey is YBDVEXRKLVJVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N8O5/c1-27(36(40(56)52-20-22-58-23-21-52)49-38(54)35-14-17-47-53(35)32-15-18-51(2)19-16-32)30-12-13-34(33(43)25-30)48-39(55)37(29-9-5-3-4-6-10-29)50-41(57)42(44,45)31-11-7-8-28(24-31)26-46/h7-8,11-14,17,24-25,27,29,32,36-37H,3-6,9-10,15-16,18-23H2,1-2H3,(H,48,55)(H,49,54)(H,50,57).
What are the key properties of N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide has a molecular weight of 804.92 g/mol, XLogP of 5.11, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 155024683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).