4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid

C26H30F2N4O4 — CID 163260929

IUPAC4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(-n2ccc3cc(C=O)cnc32)cc1.CN1CCC(F)(F)CC1
InChIInChI=1S/C20H19N3O4.C6H11F2N/c1-20(2,10-17(25)26)22-19(27)14-3-5-16(6-4-14)23-8-7-15-9-13(12-24)11-21-18(15)23;1-9-4-2-6(7,8)3-5-9/h3-9,11-12H,10H2,1-2H3,(H,22,27)(H,25,26);2-5H2,1H3
InChIKeyFIOWRGAIKHWMHM-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.17
Rot. Bonds6

About 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid

4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 163260929) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
PubChem CID163260929
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(-n2ccc3cc(C=O)cnc32)cc1.CN1CCC(F)(F)CC1
InChIInChI=1S/C20H19N3O4.C6H11F2N/c1-20(2,10-17(25)26)22-19(27)14-3-5-16(6-4-14)23-8-7-15-9-13(12-24)11-21-18(15)23;1-9-4-2-6(7,8)3-5-9/h3-9,11-12H,10H2,1-2H3,(H,22,27)(H,25,26);2-5H2,1H3
InChIKeyFIOWRGAIKHWMHM-UHFFFAOYSA-N
XLogP4.17
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.17
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 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid (CID 163260929) is 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(-n2ccc3cc(C=O)cnc32)cc1.CN1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is FIOWRGAIKHWMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4.C6H11F2N/c1-20(2,10-17(25)26)22-19(27)14-3-5-16(6-4-14)23-8-7-15-9-13(12-24)11-21-18(15)23;1-9-4-2-6(7,8)3-5-9/h3-9,11-12H,10H2,1-2H3,(H,22,27)(H,25,26);2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid?
4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 500.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 163260929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).