3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide

C22H21F2MnN4O2 — CID 167448788

IUPAC3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESO=[C-]c1cnc2c(ccn2-c2cncc(NC(=O)C3CC3)c2)c1.[CH2-]CC(F)(F)C[CH2-].[Mn+3]
InChIInChI=1S/C17H13N4O2.C5H8F2.Mn/c22-10-11-5-13-3-4-21(16(13)19-7-11)15-6-14(8-18-9-15)20-17(23)12-1-2-12;1-3-5(6,7)4-2;/h3-9,12H,1-2H2,(H,20,23);1-4H2;/q-1;-2;+3
InChIKeyHZNUWQRFJDXFPA-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.29
Rot. Bonds6

About 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide

3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 167448788) has the molecular formula C22H21F2MnN4O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound Name3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID167448788
Molecular FormulaC22H21F2MnN4O2
Molecular Weight466.37 g/mol
Exact Mass466.10
IUPAC Name3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESO=[C-]c1cnc2c(ccn2-c2cncc(NC(=O)C3CC3)c2)c1.[CH2-]CC(F)(F)C[CH2-].[Mn+3]
InChIInChI=1S/C17H13N4O2.C5H8F2.Mn/c22-10-11-5-13-3-4-21(16(13)19-7-11)15-6-14(8-18-9-15)20-17(23)12-1-2-12;1-3-5(6,7)4-2;/h3-9,12H,1-2H2,(H,20,23);1-4H2;/q-1;-2;+3
InChIKeyHZNUWQRFJDXFPA-UHFFFAOYSA-N
XLogP4.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 167448904
ethane;N-(5-methyl-3-pyridinyl)cyclopropanecarboxamide
CID 144888872
1-(5-chloro-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810814
4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 107589551
N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 164932648
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
N-[6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
CID 82707218
N-[5-[2,6-diethyl-4-(4-methylpiperazin-1-yl)phenyl]sulfanyl-3-pyridinyl]cyclopropanecarboxamide
CID 122526551
N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde
CID 176677777
N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106832051
4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810925
N-(5-bromo-6-chloro-3-pyridinyl)cyclopropanecarboxamide
CID 103816457

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 167448788) is 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide is O=[C-]c1cnc2c(ccn2-c2cncc(NC(=O)C3CC3)c2)c1.[CH2-]CC(F)(F)C[CH2-].[Mn+3].
What is the InChIKey of 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is HZNUWQRFJDXFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N4O2.C5H8F2.Mn/c22-10-11-5-13-3-4-21(16(13)19-7-11)15-6-14(8-18-9-15)20-17(23)12-1-2-12;1-3-5(6,7)4-2;/h3-9,12H,1-2H2,(H,20,23);1-4H2;/q-1;-2;+3.
What are the key properties of 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 466.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropentane;manganese(3+);N-[5-[5-(oxomethyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 167448788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).