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

C43H53F3N8O5 — CID 154677550

IUPACN-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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)[C@](C)(NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1
InChIInChI=1S/C43H53F3N8O5/c1-28(37(39(56)53-21-23-59-24-22-53)50-38(55)36-15-18-48-54(36)33-16-19-52(3)20-17-33)30-13-14-35(34(44)26-30)49-40(57)42(2,31-10-6-4-5-7-11-31)51-41(58)43(45,46)32-12-8-9-29(25-32)27-47/h8-9,12-15,18,25-26,28,31,33,37H,4-7,10-11,16-17,19-24H2,1-3H3,(H,49,57)(H,50,55)(H,51,58)/t28-,37+,42+/m0/s1
InChIKeyCOHZERJIFNSXSR-UMAYSVNYSA-N
MW818.94 g/mol
LogP5.50
Rot. Bonds12

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

N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (PubChem CID 154677550) has the molecular formula C43H53F3N8O5 and a molecular weight of 818.94 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
PubChem CID154677550
Molecular FormulaC43H53F3N8O5
Molecular Weight818.94 g/mol
Exact Mass818.41
IUPAC NameN-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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)[C@](C)(NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1
InChIInChI=1S/C43H53F3N8O5/c1-28(37(39(56)53-21-23-59-24-22-53)50-38(55)36-15-18-48-54(36)33-16-19-52(3)20-17-33)30-13-14-35(34(44)26-30)49-40(57)42(2,31-10-6-4-5-7-11-31)51-41(58)43(45,46)32-12-8-9-29(25-32)27-47/h8-9,12-15,18,25-26,28,31,33,37H,4-7,10-11,16-17,19-24H2,1-3H3,(H,49,57)(H,50,55)(H,51,58)/t28-,37+,42+/m0/s1
InChIKeyCOHZERJIFNSXSR-UMAYSVNYSA-N
XLogP5.50
TPSA161.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (CID 154677550) is N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]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)[C@](C)(NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The InChIKey is COHZERJIFNSXSR-UMAYSVNYSA-N. The full InChI is InChI=1S/C43H53F3N8O5/c1-28(37(39(56)53-21-23-59-24-22-53)50-38(55)36-15-18-48-54(36)33-16-19-52(3)20-17-33)30-13-14-35(34(44)26-30)49-40(57)42(2,31-10-6-4-5-7-11-31)51-41(58)43(45,46)32-12-8-9-29(25-32)27-47/h8-9,12-15,18,25-26,28,31,33,37H,4-7,10-11,16-17,19-24H2,1-3H3,(H,49,57)(H,50,55)(H,51,58)/t28-,37+,42+/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide has a molecular weight of 818.94 g/mol, XLogP of 5.50, 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-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 154677550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).