4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile

C22H20FN7O — CID 167161479

IUPAC4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)ccn1
InChIInChI=1S/C22H20FN7O/c23-18-6-16(18)22(31)30-14-1-2-15(30)10-29(9-14)21-17-7-19(28-20(17)26-11-27-21)12-3-4-25-13(5-12)8-24/h3-5,7,11,14-16,18H,1-2,6,9-10H2,(H,26,27,28)/t14?,15?,16?,18-/m1/s1
InChIKeyGFFJIRKWHSUZFL-XKVNHCMESA-N
MW417.45 g/mol
LogP2.43
Rot. Bonds3

About 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile

4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile (PubChem CID 167161479) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
PubChem CID167161479
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)ccn1
InChIInChI=1S/C22H20FN7O/c23-18-6-16(18)22(31)30-14-1-2-15(30)10-29(9-14)21-17-7-19(28-20(17)26-11-27-21)12-3-4-25-13(5-12)8-24/h3-5,7,11,14-16,18H,1-2,6,9-10H2,(H,26,27,28)/t14?,15?,16?,18-/m1/s1
InChIKeyGFFJIRKWHSUZFL-XKVNHCMESA-N
XLogP2.43
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile (CID 167161479) is 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile is N#Cc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)ccn1.
What is the InChIKey of 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The InChIKey is GFFJIRKWHSUZFL-XKVNHCMESA-N. The full InChI is InChI=1S/C22H20FN7O/c23-18-6-16(18)22(31)30-14-1-2-15(30)10-29(9-14)21-17-7-19(28-20(17)26-11-27-21)12-3-4-25-13(5-12)8-24/h3-5,7,11,14-16,18H,1-2,6,9-10H2,(H,26,27,28)/t14?,15?,16?,18-/m1/s1.
What are the key properties of 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile has a molecular weight of 417.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[(2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 167161479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).