N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide

C25H25F3N6O2 — CID 121231218

IUPACN-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESCC(C)n1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c(C(F)(F)F)n1
InChIInChI=1S/C25H25F3N6O2/c1-14(2)33-13-20(19-11-29-6-5-21(19)33)23(36)16-7-18(10-30-9-16)31-22(35)8-17-12-34(15(3)4)32-24(17)25(26,27)28/h5-7,9-15H,8H2,1-4H3,(H,31,35)
InChIKeyLVHYZIKNXOGCCZ-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.22
Rot. Bonds7

About N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide

N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 121231218) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
PubChem CID121231218
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESCC(C)n1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c(C(F)(F)F)n1
InChIInChI=1S/C25H25F3N6O2/c1-14(2)33-13-20(19-11-29-6-5-21(19)33)23(36)16-7-18(10-30-9-16)31-22(35)8-17-12-34(15(3)4)32-24(17)25(26,27)28/h5-7,9-15H,8H2,1-4H3,(H,31,35)
InChIKeyLVHYZIKNXOGCCZ-UHFFFAOYSA-N
XLogP5.22
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Edecesertib
CID 147817927
4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide (CID 121231218) is N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide is CC(C)n1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is LVHYZIKNXOGCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-14(2)33-13-20(19-11-29-6-5-21(19)33)23(36)16-7-18(10-30-9-16)31-22(35)8-17-12-34(15(3)4)32-24(17)25(26,27)28/h5-7,9-15H,8H2,1-4H3,(H,31,35).
What are the key properties of N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide?
N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 498.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 121231218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).