5-[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 167161424

IUPAC5-[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#Cc1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)cn1
InChIInChI=1S/C22H20FN7O/c23-18-5-16(18)22(31)30-14-3-4-15(30)10-29(9-14)21-17-6-19(28-20(17)26-11-27-21)12-1-2-13(7-24)25-8-12/h1-2,6,8,11,14-16,18H,3-5,9-10H2,(H,26,27,28)/t14?,15?,16?,18-/m1/s1
InChIKeyVHQKQEFSWQTAQF-XKVNHCMESA-N
MW417.45 g/mol
LogP2.43
Rot. Bonds3

About 5-[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

5-[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 167161424) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 5-[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 Name5-[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 CID167161424
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name5-[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#Cc1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)cn1
InChIInChI=1S/C22H20FN7O/c23-18-5-16(18)22(31)30-14-3-4-15(30)10-29(9-14)21-17-6-19(28-20(17)26-11-27-21)12-1-2-13(7-24)25-8-12/h1-2,6,8,11,14-16,18H,3-5,9-10H2,(H,26,27,28)/t14?,15?,16?,18-/m1/s1
InChIKeyVHQKQEFSWQTAQF-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 5-[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 5-[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 5-[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 167161424) is 5-[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 5-[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 5-[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#Cc1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)cn1.
What is the InChIKey of 5-[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 VHQKQEFSWQTAQF-XKVNHCMESA-N. The full InChI is InChI=1S/C22H20FN7O/c23-18-5-16(18)22(31)30-14-3-4-15(30)10-29(9-14)21-17-6-19(28-20(17)26-11-27-21)12-1-2-13(7-24)25-8-12/h1-2,6,8,11,14-16,18H,3-5,9-10H2,(H,26,27,28)/t14?,15?,16?,18-/m1/s1.
What are the key properties of 5-[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?
5-[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 5-[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 167161424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).