N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C27H36F3N5O2 — CID 129226548

IUPACN-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C27H36F3N5O2/c1-34(2)15-14-19(16-25(36)31-18-8-7-9-18)32-26(37)23-17-24(35(33-23)20-10-3-4-11-20)21-12-5-6-13-22(21)27(28,29)30/h5-6,12-13,17-20H,3-4,7-11,14-16H2,1-2H3,(H,31,36)(H,32,37)/t19-/m0/s1
InChIKeyIUAHLCPCSXNWCB-IBGZPJMESA-N
MW519.61 g/mol
LogP4.79
Rot. Bonds10

About N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226548) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129226548
Molecular FormulaC27H36F3N5O2
Molecular Weight519.61 g/mol
Exact Mass519.28
IUPAC NameN-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C27H36F3N5O2/c1-34(2)15-14-19(16-25(36)31-18-8-7-9-18)32-26(37)23-17-24(35(33-23)20-10-3-4-11-20)21-12-5-6-13-22(21)27(28,29)30/h5-6,12-13,17-20H,3-4,7-11,14-16H2,1-2H3,(H,31,36)(H,32,37)/t19-/m0/s1
InChIKeyIUAHLCPCSXNWCB-IBGZPJMESA-N
XLogP4.79
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226548) is N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is IUAHLCPCSXNWCB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-34(2)15-14-19(16-25(36)31-18-8-7-9-18)32-26(37)23-17-24(35(33-23)20-10-3-4-11-20)21-12-5-6-13-22(21)27(28,29)30/h5-6,12-13,17-20H,3-4,7-11,14-16H2,1-2H3,(H,31,36)(H,32,37)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).