N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide

C31H39F3N8O3 — CID 130315671

IUPACN-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide
SMILESCNC(=O)C1CN(C(C)C)CCN1C(=O)c1ccc(Nc2nc3n(n2)C=CCC3C2=CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C31H39F3N8O3/c1-20(2)40-17-18-41(25(19-40)28(44)35-3)29(45)22-6-8-23(9-7-22)36-30-37-27-24(5-4-14-42(27)38-30)21-11-15-39(16-12-21)26(43)10-13-31(32,33)34/h4,6-9,11,14,20,24-25H,5,10,12-13,15-19H2,1-3H3,(H,35,44)(H,36,38)
InChIKeyWKKIPBCPJJOKIG-UHFFFAOYSA-N
MW628.70 g/mol
LogP3.76
Rot. Bonds8

About N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide

N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide (PubChem CID 130315671) has the molecular formula C31H39F3N8O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide
PubChem CID130315671
Molecular FormulaC31H39F3N8O3
Molecular Weight628.70 g/mol
Exact Mass628.31
IUPAC NameN-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide
SMILESCNC(=O)C1CN(C(C)C)CCN1C(=O)c1ccc(Nc2nc3n(n2)C=CCC3C2=CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C31H39F3N8O3/c1-20(2)40-17-18-41(25(19-40)28(44)35-3)29(45)22-6-8-23(9-7-22)36-30-37-27-24(5-4-14-42(27)38-30)21-11-15-39(16-12-21)26(43)10-13-31(32,33)34/h4,6-9,11,14,20,24-25H,5,10,12-13,15-19H2,1-3H3,(H,35,44)(H,36,38)
InChIKeyWKKIPBCPJJOKIG-UHFFFAOYSA-N
XLogP3.76
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide with MolForge

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Related Compounds

US9873709, Example 2-441
CID 117950408
US9873709, Example 2-97
CID 117950419
US9873709, Example 2-138
CID 117950438
US9873709, Example 2-192
CID 117950467
US9873709, Example 2-137
CID 117950468
US9873709, Example 2-159
CID 117950490
US9873709, Example 2-274
CID 117950542
US9873709, Example 2-269
CID 117950543
US9873709, Example 2-270
CID 117950544
US9873709, Example 2-275
CID 117950558
US9873709, Example 2-276
CID 117950567
US9873709, Example 2-342
CID 117950629

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide?
The IUPAC name of N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide (CID 130315671) is N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide.
What is the SMILES notation for N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide?
The canonical SMILES for N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide is CNC(=O)C1CN(C(C)C)CCN1C(=O)c1ccc(Nc2nc3n(n2)C=CCC3C2=CCN(C(=O)CCC(F)(F)F)CC2)cc1.
What is the InChIKey of N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide?
The InChIKey is WKKIPBCPJJOKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O3/c1-20(2)40-17-18-41(25(19-40)28(44)35-3)29(45)22-6-8-23(9-7-22)36-30-37-27-24(5-4-14-42(27)38-30)21-11-15-39(16-12-21)26(43)10-13-31(32,33)34/h4,6-9,11,14,20,24-25H,5,10,12-13,15-19H2,1-3H3,(H,35,44)(H,36,38).
What are the key properties of N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide?
N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-propan-2-yl-1-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-2-carboxamide is sourced from PubChem (CID 130315671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).