N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C26H22F4N4O3 — CID 73438569

IUPACN-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncc(F)c21
InChIInChI=1S/C26H22F4N4O3/c1-25(2,14-35)34-13-20(19-11-32-12-21(27)23(19)34)24(37)16-8-18(10-31-9-16)33-22(36)7-15-4-3-5-17(6-15)26(28,29)30/h3-6,8-13,35H,7,14H2,1-2H3,(H,33,36)
InChIKeyHLUAVPHBLJJSSL-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.73
Rot. Bonds7

About N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 73438569) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID73438569
Molecular FormulaC26H22F4N4O3
Molecular Weight514.48 g/mol
Exact Mass514.16
IUPAC NameN-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncc(F)c21
InChIInChI=1S/C26H22F4N4O3/c1-25(2,14-35)34-13-20(19-11-32-12-21(27)23(19)34)24(37)16-8-18(10-31-9-16)33-22(36)7-15-4-3-5-17(6-15)26(28,29)30/h3-6,8-13,35H,7,14H2,1-2H3,(H,33,36)
InChIKeyHLUAVPHBLJJSSL-UHFFFAOYSA-N
XLogP4.73
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 73438569) is N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncc(F)c21.
What is the InChIKey of N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HLUAVPHBLJJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c1-25(2,14-35)34-13-20(19-11-32-12-21(27)23(19)34)24(37)16-8-18(10-31-9-16)33-22(36)7-15-4-3-5-17(6-15)26(28,29)30/h3-6,8-13,35H,7,14H2,1-2H3,(H,33,36).
What are the key properties of N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 514.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 73438569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).