[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C19H20FN5O2 — CID 146028331

IUPAC[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CC=C(c3ccccc3)CC2)c1F
InChIInChI=1S/C19H20FN5O2/c20-16-15(12-27-19(26)24-18(21)22)6-9-23-17(16)25-10-7-14(8-11-25)13-4-2-1-3-5-13/h1-7,9H,8,10-12H2,(H4,21,22,24,26)
InChIKeyHJJLTONTFIWIJY-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.42
Rot. Bonds4

About [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028331) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028331
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CC=C(c3ccccc3)CC2)c1F
InChIInChI=1S/C19H20FN5O2/c20-16-15(12-27-19(26)24-18(21)22)6-9-23-17(16)25-10-7-14(8-11-25)13-4-2-1-3-5-13/h1-7,9H,8,10-12H2,(H4,21,22,24,26)
InChIKeyHJJLTONTFIWIJY-UHFFFAOYSA-N
XLogP2.42
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
benzyl N-[2-oxo-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-yl]carbamate
CID 44144243
[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride
CID 146029985
5-Phenyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,3,4-oxadiazol-2-one
CID 155516153
3-phenyl-N-[4-(phenylmethoxymethyl)-2-pyridinyl]propanamide
CID 71089315
2-(2,6-difluorophenyl)-N-[4-[(4-fluorophenyl)methoxymethyl]-2-pyridinyl]acetamide
CID 71089319
N-[4-[(4-fluorophenyl)methoxymethyl]-2-pyridinyl]-3-phenylpropanamide
CID 71089346
2-(3,5-difluorophenyl)-N-[4-[(4-fluorophenyl)methoxymethyl]-2-pyridinyl]acetamide
CID 71089372
[1-Phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propyl] carbamate
CID 67280947
[1-Phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)butyl] carbamate
CID 67281606
[4-[4-(3-Chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate
CID 67281993
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028331) is [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CC=C(c3ccccc3)CC2)c1F.
What is the InChIKey of [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is HJJLTONTFIWIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c20-16-15(12-27-19(26)24-18(21)22)6-9-23-17(16)25-10-7-14(8-11-25)13-4-2-1-3-5-13/h1-7,9H,8,10-12H2,(H4,21,22,24,26).
What are the key properties of [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 369.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).