4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C31H28FN9O — CID 171614746

IUPAC4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)cc6c5NCCO6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C31H28FN9O/c1-39-14-21(13-37-39)26-9-25-29(20(10-33)12-36-31(25)38-26)18-2-3-28(35-11-18)40-16-23-8-24(17-40)41(23)15-19-6-22(32)7-27-30(19)34-4-5-42-27/h2-3,6-7,9,11-14,23-24,34H,4-5,8,15-17H2,1H3,(H,36,38)
InChIKeyQQQFECPVTCODOU-UHFFFAOYSA-N
MW561.63 g/mol
LogP4.30
Rot. Bonds5

About 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614746) has the molecular formula C31H28FN9O and a molecular weight of 561.63 g/mol. Its IUPAC name is 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614746
Molecular FormulaC31H28FN9O
Molecular Weight561.63 g/mol
Exact Mass561.24
IUPAC Name4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)cc6c5NCCO6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C31H28FN9O/c1-39-14-21(13-37-39)26-9-25-29(20(10-33)12-36-31(25)38-26)18-2-3-28(35-11-18)40-16-23-8-24(17-40)41(23)15-19-6-22(32)7-27-30(19)34-4-5-42-27/h2-3,6-7,9,11-14,23-24,34H,4-5,8,15-17H2,1H3,(H,36,38)
InChIKeyQQQFECPVTCODOU-UHFFFAOYSA-N
XLogP4.30
TPSA110.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

8-[(4-Fluoropiperidin-4-yl)methoxy]-2-(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 46174506
3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137143002
2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182831
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 57335710
US9999619, Example 158
CID 67391009
US9999619, Example 180
CID 67391292
US9999619, Example 164
CID 67391459
US9999619, Example 234
CID 67391574
US9999619, Example 233
CID 67391794
US9999619, Example 218
CID 67392261
4-(4-{3-[(Dimethylamino)methyl]-5-fluorophenoxy}piperidin-1-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]butanenitrile
CID 69675055
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-3-yloxyethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728453

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614746) is 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)cc6c5NCCO6)nc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QQQFECPVTCODOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O/c1-39-14-21(13-37-39)26-9-25-29(20(10-33)12-36-31(25)38-26)18-2-3-28(35-11-18)40-16-23-8-24(17-40)41(23)15-19-6-22(32)7-27-30(19)34-4-5-42-27/h2-3,6-7,9,11-14,23-24,34H,4-5,8,15-17H2,1H3,(H,36,38).
What are the key properties of 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 561.63 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).