1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile

C16H11ClF3N7 — CID 170351686

IUPAC1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile
SMILESCC(F)(F)c1ccnc(-n2nc(N3CC(F)(C#N)C3)c3cnc(Cl)cc32)n1
InChIInChI=1S/C16H11ClF3N7/c1-15(18,19)11-2-3-22-14(24-11)27-10-4-12(17)23-5-9(10)13(25-27)26-7-16(20,6-21)8-26/h2-5H,7-8H2,1H3
InChIKeyWERZXICYMJCGDM-UHFFFAOYSA-N
MW393.76 g/mol
LogP3.03
Rot. Bonds3

About 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile

1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile (PubChem CID 170351686) has the molecular formula C16H11ClF3N7 and a molecular weight of 393.76 g/mol. Its IUPAC name is 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile
PubChem CID170351686
Molecular FormulaC16H11ClF3N7
Molecular Weight393.76 g/mol
Exact Mass393.07
IUPAC Name1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile
SMILESCC(F)(F)c1ccnc(-n2nc(N3CC(F)(C#N)C3)c3cnc(Cl)cc32)n1
InChIInChI=1S/C16H11ClF3N7/c1-15(18,19)11-2-3-22-14(24-11)27-10-4-12(17)23-5-9(10)13(25-27)26-7-16(20,6-21)8-26/h2-5H,7-8H2,1H3
InChIKeyWERZXICYMJCGDM-UHFFFAOYSA-N
XLogP3.03
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile?
The IUPAC name of 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile (CID 170351686) is 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile.
What is the SMILES notation for 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile?
The canonical SMILES for 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile is CC(F)(F)c1ccnc(-n2nc(N3CC(F)(C#N)C3)c3cnc(Cl)cc32)n1.
What is the InChIKey of 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile?
The InChIKey is WERZXICYMJCGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N7/c1-15(18,19)11-2-3-22-14(24-11)27-10-4-12(17)23-5-9(10)13(25-27)26-7-16(20,6-21)8-26/h2-5H,7-8H2,1H3.
What are the key properties of 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile?
1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile has a molecular weight of 393.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-3-fluoroazetidine-3-carbonitrile is sourced from PubChem (CID 170351686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).