3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol

C26H27FN6O — CID 145250525

IUPAC3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESCC/N=C(\c1cc2c(-c3cc(O)cc(F)c3)ccnc2[nH]1)c1cc(C2CCNCC2)cnc1N
InChIInChI=1S/C26H27FN6O/c1-2-30-24(22-11-17(14-32-25(22)28)15-3-6-29-7-4-15)23-13-21-20(5-8-31-26(21)33-23)16-9-18(27)12-19(34)10-16/h5,8-15,29,34H,2-4,6-7H2,1H3,(H2,28,32)(H,31,33)/b30-24-
InChIKeyWERIGLCFWABFLB-KRUMMXJUSA-N
MW458.54 g/mol
LogP4.38
Rot. Bonds5

About 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol

3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (PubChem CID 145250525) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
PubChem CID145250525
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESCC/N=C(\c1cc2c(-c3cc(O)cc(F)c3)ccnc2[nH]1)c1cc(C2CCNCC2)cnc1N
InChIInChI=1S/C26H27FN6O/c1-2-30-24(22-11-17(14-32-25(22)28)15-3-6-29-7-4-15)23-13-21-20(5-8-31-26(21)33-23)16-9-18(27)12-19(34)10-16/h5,8-15,29,34H,2-4,6-7H2,1H3,(H2,28,32)(H,31,33)/b30-24-
InChIKeyWERIGLCFWABFLB-KRUMMXJUSA-N
XLogP4.38
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol with MolForge

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Related Compounds

Pki-166
CID 6918403
Rwj-68354
CID 9819053
4-(3-Hydroxyphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 24772735
3-(2-Hydroxyphenyl)-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44546231
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
3-Fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-9-yl}phenol
CID 46224913
2-Fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-9-yl}phenol
CID 46224936
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 145986466
3-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 6538769
4-[4-phenyl-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137638482
1-[3-(diethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
CID 183279
5H-Pyrido(4,3-b)indol-8-ol, 1-((3-(dimethylamino)propyl)amino)-4-methyl-
CID 183280

Frequently Asked Questions

What is the IUPAC name of 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (CID 145250525) is 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is CC/N=C(\c1cc2c(-c3cc(O)cc(F)c3)ccnc2[nH]1)c1cc(C2CCNCC2)cnc1N.
What is the InChIKey of 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The InChIKey is WERIGLCFWABFLB-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-2-30-24(22-11-17(14-32-25(22)28)15-3-6-29-7-4-15)23-13-21-20(5-8-31-26(21)33-23)16-9-18(27)12-19(34)10-16/h5,8-15,29,34H,2-4,6-7H2,1H3,(H2,28,32)(H,31,33)/b30-24-.
What are the key properties of 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol has a molecular weight of 458.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[C-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 145250525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).