4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile

C23H18FN7 — CID 155649685

IUPAC4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2cnc3[nH]ccc3c2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIInChI=1S/C23H18FN7/c24-17-2-1-3-18(7-17)30-12-20-8-19(30)13-31(20)23-16(9-25)11-28-22(29-23)15-6-14-4-5-26-21(14)27-10-15/h1-7,10-11,19-20H,8,12-13H2,(H,26,27)/t19-,20-/m0/s1
InChIKeyWHKNAESTUDYHFE-PMACEKPBSA-N
MW411.44 g/mol
LogP3.50
Rot. Bonds3

About 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile

4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile (PubChem CID 155649685) has the molecular formula C23H18FN7 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile
PubChem CID155649685
Molecular FormulaC23H18FN7
Molecular Weight411.44 g/mol
Exact Mass411.16
IUPAC Name4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2cnc3[nH]ccc3c2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIInChI=1S/C23H18FN7/c24-17-2-1-3-18(7-17)30-12-20-8-19(30)13-31(20)23-16(9-25)11-28-22(29-23)15-6-14-4-5-26-21(14)27-10-15/h1-7,10-11,19-20H,8,12-13H2,(H,26,27)/t19-,20-/m0/s1
InChIKeyWHKNAESTUDYHFE-PMACEKPBSA-N
XLogP3.50
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile (CID 155649685) is 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(-c2cnc3[nH]ccc3c2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1.
What is the InChIKey of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile?
The InChIKey is WHKNAESTUDYHFE-PMACEKPBSA-N. The full InChI is InChI=1S/C23H18FN7/c24-17-2-1-3-18(7-17)30-12-20-8-19(30)13-31(20)23-16(9-25)11-28-22(29-23)15-6-14-4-5-26-21(14)27-10-15/h1-7,10-11,19-20H,8,12-13H2,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile?
4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile has a molecular weight of 411.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).