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

C42H51F3N8O5 — CID 155024687

IUPACN-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESC[C@@H](c1ccc(NC(=O)CC2CCCCCC2NC(=O)C(F)(F)c2cccc(C#N)c2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1
InChIInChI=1S/C42H51F3N8O5/c1-27(38(40(56)52-19-21-58-22-20-52)50-39(55)36-13-16-47-53(36)32-14-17-51(2)18-15-32)29-11-12-35(33(43)24-29)48-37(54)25-30-8-4-3-5-10-34(30)49-41(57)42(44,45)31-9-6-7-28(23-31)26-46/h6-7,9,11-13,16,23-24,27,30,32,34,38H,3-5,8,10,14-15,17-22,25H2,1-2H3,(H,48,54)(H,49,57)(H,50,55)/t27-,30?,34?,38+/m0/s1
InChIKeyRUSXVIWEOKCBBP-SMCNUENFSA-N
MW804.92 g/mol
LogP5.11
Rot. Bonds12

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

N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (PubChem CID 155024687) has the molecular formula C42H51F3N8O5 and a molecular weight of 804.92 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
PubChem CID155024687
Molecular FormulaC42H51F3N8O5
Molecular Weight804.92 g/mol
Exact Mass804.39
IUPAC NameN-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESC[C@@H](c1ccc(NC(=O)CC2CCCCCC2NC(=O)C(F)(F)c2cccc(C#N)c2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1
InChIInChI=1S/C42H51F3N8O5/c1-27(38(40(56)52-19-21-58-22-20-52)50-39(55)36-13-16-47-53(36)32-14-17-51(2)18-15-32)29-11-12-35(33(43)24-29)48-37(54)25-30-8-4-3-5-10-34(30)49-41(57)42(44,45)31-9-6-7-28(23-31)26-46/h6-7,9,11-13,16,23-24,27,30,32,34,38H,3-5,8,10,14-15,17-22,25H2,1-2H3,(H,48,54)(H,49,57)(H,50,55)/t27-,30?,34?,38+/m0/s1
InChIKeyRUSXVIWEOKCBBP-SMCNUENFSA-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-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (CID 155024687) is N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]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-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is C[C@@H](c1ccc(NC(=O)CC2CCCCCC2NC(=O)C(F)(F)c2cccc(C#N)c2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The InChIKey is RUSXVIWEOKCBBP-SMCNUENFSA-N. The full InChI is InChI=1S/C42H51F3N8O5/c1-27(38(40(56)52-19-21-58-22-20-52)50-39(55)36-13-16-47-53(36)32-14-17-51(2)18-15-32)29-11-12-35(33(43)24-29)48-37(54)25-30-8-4-3-5-10-34(30)49-41(57)42(44,45)31-9-6-7-28(23-31)26-46/h6-7,9,11-13,16,23-24,27,30,32,34,38H,3-5,8,10,14-15,17-22,25H2,1-2H3,(H,48,54)(H,49,57)(H,50,55)/t27-,30?,34?,38+/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]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-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 155024687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).