4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C29H25FN8O — CID 171614715

IUPAC4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5C6CNC(Cc7cc(F)ccc7O)C5C6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C29H25FN8O/c1-37-15-19(13-35-37)23-9-22-28(18(10-31)12-34-29(22)36-23)16-2-5-27(33-11-16)38-21-8-25(38)24(32-14-21)7-17-6-20(30)3-4-26(17)39/h2-6,9,11-13,15,21,24-25,32,39H,7-8,14H2,1H3,(H,34,36)
InChIKeyGSCOIYMLTJQVFP-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.90
Rot. Bonds5

About 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614715) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614715
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5C6CNC(Cc7cc(F)ccc7O)C5C6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C29H25FN8O/c1-37-15-19(13-35-37)23-9-22-28(18(10-31)12-34-29(22)36-23)16-2-5-27(33-11-16)38-21-8-25(38)24(32-14-21)7-17-6-20(30)3-4-26(17)39/h2-6,9,11-13,15,21,24-25,32,39H,7-8,14H2,1H3,(H,34,36)
InChIKeyGSCOIYMLTJQVFP-UHFFFAOYSA-N
XLogP3.90
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
4-(7-(8-Ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-hydroxybenzonitrile
CID 45486218
2-fluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 155566881
3-[4-Amino-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515191
US9999619, Example 224
CID 67391021
US9999619, Example 218
CID 67392261
US10294229, Example 103
CID 124160309
US10172858, Table 2.52
CID 136088591
US11731973, Example 19
CID 142608588
5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-ol
CID 137117132
US20250136596, Example 37
CID 176732964

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614715) is 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4ccc(N5C6CNC(Cc7cc(F)ccc7O)C5C6)nc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is GSCOIYMLTJQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-37-15-19(13-35-37)23-9-22-28(18(10-31)12-34-29(22)36-23)16-2-5-27(33-11-16)38-21-8-25(38)24(32-14-21)7-17-6-20(30)3-4-26(17)39/h2-6,9,11-13,15,21,24-25,32,39H,7-8,14H2,1H3,(H,34,36).
What are the key properties of 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 520.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).