4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C24H25F2N5O4 — CID 178044015

IUPAC4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)NC3(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C18H14N4O4.C6H11F2N/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26;1-9-4-2-6(7,8)3-5-9/h1-3,6-10H,4-5H2,(H,21,24)(H,25,26);2-5H2,1H3
InChIKeyUSOWWLIDJFYNNP-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.93
Rot. Bonds5

About 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 178044015) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID178044015
Molecular FormulaC24H25F2N5O4
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Name4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)NC3(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C18H14N4O4.C6H11F2N/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26;1-9-4-2-6(7,8)3-5-9/h1-3,6-10H,4-5H2,(H,21,24)(H,25,26);2-5H2,1H3
InChIKeyUSOWWLIDJFYNNP-UHFFFAOYSA-N
XLogP2.93
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 176715838
4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
CID 163260929
4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 176661233
4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810925
4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine
CID 176677737
1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide
CID 163261010
1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 176715839
N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine
CID 176715709
4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol
CID 176715768
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
CID 163261140
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine
CID 163260880

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 178044015) is 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)NC3(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is USOWWLIDJFYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4.C6H11F2N/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26;1-9-4-2-6(7,8)3-5-9/h1-3,6-10H,4-5H2,(H,21,24)(H,25,26);2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 485.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178044015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).