1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine

C23H21F3N6 — CID 134327713

IUPAC1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCC(F)C5)cn4)n[nH]c3cn2)c(F)c1
InChIInChI=1S/C23H21F3N6/c1-27-9-13-6-17(25)22(18(26)7-13)20-8-16-21(11-29-20)30-31-23(16)19-3-2-15(10-28-19)32-5-4-14(24)12-32/h2-3,6-8,10-11,14,27H,4-5,9,12H2,1H3,(H,30,31)
InChIKeyOZWXBQGURMPVBA-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.23
Rot. Bonds5

About 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine (PubChem CID 134327713) has the molecular formula C23H21F3N6 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
PubChem CID134327713
Molecular FormulaC23H21F3N6
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCC(F)C5)cn4)n[nH]c3cn2)c(F)c1
InChIInChI=1S/C23H21F3N6/c1-27-9-13-6-17(25)22(18(26)7-13)20-8-16-21(11-29-20)30-31-23(16)19-3-2-15(10-28-19)32-5-4-14(24)12-32/h2-3,6-8,10-11,14,27H,4-5,9,12H2,1H3,(H,30,31)
InChIKeyOZWXBQGURMPVBA-UHFFFAOYSA-N
XLogP4.23
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine (CID 134327713) is 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine is CNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCC(F)C5)cn4)n[nH]c3cn2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine?
The InChIKey is OZWXBQGURMPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6/c1-27-9-13-6-17(25)22(18(26)7-13)20-8-16-21(11-29-20)30-31-23(16)19-3-2-15(10-28-19)32-5-4-14(24)12-32/h2-3,6-8,10-11,14,27H,4-5,9,12H2,1H3,(H,30,31).
What are the key properties of 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine has a molecular weight of 438.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[3-[5-(3-fluoropyrrolidin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 134327713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).