N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

C25H34ClF3N6O3 — CID 167522321

IUPACN-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESCC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.N#CC(NC=O)c1cnn2cccc(Cl)c12
InChIInChI=1S/C11H17F3N2O2.C10H7ClN4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);1-3,5-6,9H,(H,13,16);4H,1-3H3
InChIKeyVDUNPCLVCCKRSX-UHFFFAOYSA-N
MW559.03 g/mol
LogP4.13
Rot. Bonds5

About N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 167522321) has the molecular formula C25H34ClF3N6O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
PubChem CID167522321
Molecular FormulaC25H34ClF3N6O3
Molecular Weight559.03 g/mol
Exact Mass558.23
IUPAC NameN-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESCC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.N#CC(NC=O)c1cnn2cccc(Cl)c12
InChIInChI=1S/C11H17F3N2O2.C10H7ClN4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);1-3,5-6,9H,(H,13,16);4H,1-3H3
InChIKeyVDUNPCLVCCKRSX-UHFFFAOYSA-N
XLogP4.13
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 167522321) is N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.N#CC(NC=O)c1cnn2cccc(Cl)c12.
What is the InChIKey of N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is VDUNPCLVCCKRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C10H7ClN4O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);1-3,5-6,9H,(H,13,16);4H,1-3H3.
What are the key properties of N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 559.03 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 167522321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).