N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine

C26H32F2N6O3 — CID 163260858

IUPACN-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine
SMILESCC(=O)/N=C(\N)c1ccc(-n2c(CCC(C)O)cc3cc(C=O)cnc32)cn1.CN1CCC(F)(F)CC1
InChIInChI=1S/C20H21N5O3.C6H11F2N/c1-12(27)3-4-16-8-15-7-14(11-26)9-23-20(15)25(16)17-5-6-18(22-10-17)19(21)24-13(2)28;1-9-4-2-6(7,8)3-5-9/h5-12,27H,3-4H2,1-2H3,(H2,21,24,28);2-5H2,1H3
InChIKeyUMLNSVJAHPSNFU-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.15
Rot. Bonds6

About N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine

N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine (PubChem CID 163260858) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine.

Molecular Properties

Compound NameN-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine
PubChem CID163260858
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC NameN-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine
SMILESCC(=O)/N=C(\N)c1ccc(-n2c(CCC(C)O)cc3cc(C=O)cnc32)cn1.CN1CCC(F)(F)CC1
InChIInChI=1S/C20H21N5O3.C6H11F2N/c1-12(27)3-4-16-8-15-7-14(11-26)9-23-20(15)25(16)17-5-6-18(22-10-17)19(21)24-13(2)28;1-9-4-2-6(7,8)3-5-9/h5-12,27H,3-4H2,1-2H3,(H2,21,24,28);2-5H2,1H3
InChIKeyUMLNSVJAHPSNFU-UHFFFAOYSA-N
XLogP3.15
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine?
The IUPAC name of N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine (CID 163260858) is N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine.
What is the SMILES notation for N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine?
The canonical SMILES for N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine is CC(=O)/N=C(\N)c1ccc(-n2c(CCC(C)O)cc3cc(C=O)cnc32)cn1.CN1CCC(F)(F)CC1.
What is the InChIKey of N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine?
The InChIKey is UMLNSVJAHPSNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.C6H11F2N/c1-12(27)3-4-16-8-15-7-14(11-26)9-23-20(15)25(16)17-5-6-18(22-10-17)19(21)24-13(2)28;1-9-4-2-6(7,8)3-5-9/h5-12,27H,3-4H2,1-2H3,(H2,21,24,28);2-5H2,1H3.
What are the key properties of N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine?
N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine has a molecular weight of 514.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine is sourced from PubChem (CID 163260858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).