1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine

C25H25F4N7 — CID 134327890

IUPAC1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N7/c1-30-12-15-9-18(25(27,28)29)23(19(26)10-15)20-11-17-21(14-31-20)33-34-24(17)16-3-4-22(32-13-16)36-7-5-35(2)6-8-36/h3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,33,34)
InChIKeyUZWGTMKNDPNRMV-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.32
Rot. Bonds5

About 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine

1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine (PubChem CID 134327890) has the molecular formula C25H25F4N7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
PubChem CID134327890
Molecular FormulaC25H25F4N7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N7/c1-30-12-15-9-18(25(27,28)29)23(19(26)10-15)20-11-17-21(14-31-20)33-34-24(17)16-3-4-22(32-13-16)36-7-5-35(2)6-8-36/h3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,33,34)
InChIKeyUZWGTMKNDPNRMV-UHFFFAOYSA-N
XLogP4.32
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine (CID 134327890) is 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3cn2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
The InChIKey is UZWGTMKNDPNRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7/c1-30-12-15-9-18(25(27,28)29)23(19(26)10-15)20-11-17-21(14-31-20)33-34-24(17)16-3-4-22(32-13-16)36-7-5-35(2)6-8-36/h3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,33,34).
What are the key properties of 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine has a molecular weight of 499.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 134327890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).