4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde

C40H38F4N10O3 — CID 167448843

IUPAC4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(N3CCN(c4ccc(-n5ccc6cc(C(=O)N7CCC(F)(F)CC7)cnc65)cn4)C3=O)nc2)c1
InChIInChI=1S/C34H27F2N9O3.C6H11F2N/c35-34(36)7-11-41(12-8-34)32(47)25-16-24-6-10-43(31(24)40-18-25)27-2-4-29(38-20-27)45-14-13-44(33(45)48)28-3-1-26(19-37-28)42-9-5-23-15-22(21-46)17-39-30(23)42;1-9-4-2-6(7,8)3-5-9/h1-6,9-10,15-21H,7-8,11-14H2;2-5H2,1H3
InChIKeyBHCAAVYIJRNPCX-UHFFFAOYSA-N
MW782.80 g/mol
LogP6.63
Rot. Bonds6

About 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde

4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 167448843) has the molecular formula C40H38F4N10O3 and a molecular weight of 782.80 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID167448843
Molecular FormulaC40H38F4N10O3
Molecular Weight782.80 g/mol
Exact Mass782.31
IUPAC Name4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(N3CCN(c4ccc(-n5ccc6cc(C(=O)N7CCC(F)(F)CC7)cnc65)cn4)C3=O)nc2)c1
InChIInChI=1S/C34H27F2N9O3.C6H11F2N/c35-34(36)7-11-41(12-8-34)32(47)25-16-24-6-10-43(31(24)40-18-25)27-2-4-29(38-20-27)45-14-13-44(33(45)48)28-3-1-26(19-37-28)42-9-5-23-15-22(21-46)17-39-30(23)42;1-9-4-2-6(7,8)3-5-9/h1-6,9-10,15-21H,7-8,11-14H2;2-5H2,1H3
InChIKeyBHCAAVYIJRNPCX-UHFFFAOYSA-N
XLogP6.63
TPSA125.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde with MolForge

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Related Compounds

7-[[5-[3,3-Difluoro-4-(methylamino)-1-piperidyl]-2-pyridyl]amino]-4-(1-methylpyrrolo [2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156164235
(4-Fluoropiperidin-1-yl)-(1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810835
N-tert-butyl-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 156810846
2-[5-[5-(4,4-Difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156810886
N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 156810908
ethyl N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]carbamate
CID 156810922
(4-Fluoropiperidin-1-yl)-(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156811022
(4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156811043
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 156811050
2-[5-[5-(4,4-Difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 156811070
(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 156811079
(4,4-Difluoropiperidin-1-yl)-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156811080

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 167448843) is 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(N3CCN(c4ccc(-n5ccc6cc(C(=O)N7CCC(F)(F)CC7)cnc65)cn4)C3=O)nc2)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is BHCAAVYIJRNPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N9O3.C6H11F2N/c35-34(36)7-11-41(12-8-34)32(47)25-16-24-6-10-43(31(24)40-18-25)27-2-4-29(38-20-27)45-14-13-44(33(45)48)28-3-1-26(19-37-28)42-9-5-23-15-22(21-46)17-39-30(23)42;1-9-4-2-6(7,8)3-5-9/h1-6,9-10,15-21H,7-8,11-14H2;2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 782.80 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;1-[6-[3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 167448843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).