1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine

C23H29F2N7O — CID 163260981

IUPAC1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine
SMILESC=N/C(=C\NCN)C1=CC(n2ccc3cc(C=O)cnc32)=CNC1.CN1CCC(F)(F)CC1
InChIInChI=1S/C17H18N6O.C6H11F2N/c1-19-16(9-21-11-18)14-5-15(8-20-7-14)23-3-2-13-4-12(10-24)6-22-17(13)23;1-9-4-2-6(7,8)3-5-9/h2-6,8-10,20-21H,1,7,11,18H2;2-5H2,1H3/b16-9-;
InChIKeyMVFTWBNVZDFSMI-LFMIJCLESA-N
MW457.53 g/mol
LogP2.57
Rot. Bonds6

About 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine

1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine (PubChem CID 163260981) has the molecular formula C23H29F2N7O and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine.

Molecular Properties

Compound Name1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine
PubChem CID163260981
Molecular FormulaC23H29F2N7O
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC Name1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine
SMILESC=N/C(=C\NCN)C1=CC(n2ccc3cc(C=O)cnc32)=CNC1.CN1CCC(F)(F)CC1
InChIInChI=1S/C17H18N6O.C6H11F2N/c1-19-16(9-21-11-18)14-5-15(8-20-7-14)23-3-2-13-4-12(10-24)6-22-17(13)23;1-9-4-2-6(7,8)3-5-9/h2-6,8-10,20-21H,1,7,11,18H2;2-5H2,1H3/b16-9-;
InChIKeyMVFTWBNVZDFSMI-LFMIJCLESA-N
XLogP2.57
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine?
The IUPAC name of 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine (CID 163260981) is 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine.
What is the SMILES notation for 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine?
The canonical SMILES for 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine is C=N/C(=C\NCN)C1=CC(n2ccc3cc(C=O)cnc32)=CNC1.CN1CCC(F)(F)CC1.
What is the InChIKey of 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine?
The InChIKey is MVFTWBNVZDFSMI-LFMIJCLESA-N. The full InChI is InChI=1S/C17H18N6O.C6H11F2N/c1-19-16(9-21-11-18)14-5-15(8-20-7-14)23-3-2-13-4-12(10-24)6-22-17(13)23;1-9-4-2-6(7,8)3-5-9/h2-6,8-10,20-21H,1,7,11,18H2;2-5H2,1H3/b16-9-;.
What are the key properties of 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine?
1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine has a molecular weight of 457.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-2-(aminomethylamino)-1-(methylideneamino)ethenyl]-1,2-dihydropyridin-5-yl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine is sourced from PubChem (CID 163260981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).