1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine

C18H11ClF3N5O — CID 155387057

IUPAC1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine
SMILESFc1ccc(-c2cnc3cnn(Cc4cncc(Cl)c4)c3n2)cc1OC(F)F
InChIInChI=1S/C18H11ClF3N5O/c19-12-3-10(5-23-6-12)9-27-17-15(8-25-27)24-7-14(26-17)11-1-2-13(20)16(4-11)28-18(21)22/h1-8,18H,9H2
InChIKeyORIAFLHNPYUBCF-UHFFFAOYSA-N
MW405.77 g/mol
LogP4.33
Rot. Bonds5

About 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine

1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine (PubChem CID 155387057) has the molecular formula C18H11ClF3N5O and a molecular weight of 405.77 g/mol. Its IUPAC name is 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine
PubChem CID155387057
Molecular FormulaC18H11ClF3N5O
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC Name1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine
SMILESFc1ccc(-c2cnc3cnn(Cc4cncc(Cl)c4)c3n2)cc1OC(F)F
InChIInChI=1S/C18H11ClF3N5O/c19-12-3-10(5-23-6-12)9-27-17-15(8-25-27)24-7-14(26-17)11-1-2-13(20)16(4-11)28-18(21)22/h1-8,18H,9H2
InChIKeyORIAFLHNPYUBCF-UHFFFAOYSA-N
XLogP4.33
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine (CID 155387057) is 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine is Fc1ccc(-c2cnc3cnn(Cc4cncc(Cl)c4)c3n2)cc1OC(F)F.
What is the InChIKey of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine?
The InChIKey is ORIAFLHNPYUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O/c19-12-3-10(5-23-6-12)9-27-17-15(8-25-27)24-7-14(26-17)11-1-2-13(20)16(4-11)28-18(21)22/h1-8,18H,9H2.
What are the key properties of 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine?
1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine has a molecular weight of 405.77 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 155387057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).