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GUAGKEISADHCPV-UHFFFAOYSA-N

C26H26F4N6 — CID 134327861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F4N6/c1-31-14-16-11-20(26(28,29)30)24(21(27)12-16)22-13-19-23(15-32-22)33-34-25(19)17-3-5-18(6-4-17)36-9-7-35(2)8-10-36/h3-6,11-13,15,31H,7-10,14H2,1-2H3,(H,33,34)
InChIKeyGUAGKEISADHCPV-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.92
Rot. Bonds5

About GUAGKEISADHCPV-UHFFFAOYSA-N

GUAGKEISADHCPV-UHFFFAOYSA-N (PubChem CID 134327861) has the molecular formula C26H26F4N6 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound NameGUAGKEISADHCPV-UHFFFAOYSA-N
PubChem CID134327861
Molecular FormulaC26H26F4N6
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name1-[3-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F4N6/c1-31-14-16-11-20(26(28,29)30)24(21(27)12-16)22-13-19-23(15-32-22)33-34-25(19)17-3-5-18(6-4-17)36-9-7-35(2)8-10-36/h3-6,11-13,15,31H,7-10,14H2,1-2H3,(H,33,34)
InChIKeyGUAGKEISADHCPV-UHFFFAOYSA-N
XLogP4.92
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of GUAGKEISADHCPV-UHFFFAOYSA-N?
The IUPAC name of GUAGKEISADHCPV-UHFFFAOYSA-N (CID 134327861) is 1-[3-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for GUAGKEISADHCPV-UHFFFAOYSA-N?
The canonical SMILES for GUAGKEISADHCPV-UHFFFAOYSA-N is CNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3cn2)c(C(F)(F)F)c1.
What is the InChIKey of GUAGKEISADHCPV-UHFFFAOYSA-N?
The InChIKey is GUAGKEISADHCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6/c1-31-14-16-11-20(26(28,29)30)24(21(27)12-16)22-13-19-23(15-32-22)33-34-25(19)17-3-5-18(6-4-17)36-9-7-35(2)8-10-36/h3-6,11-13,15,31H,7-10,14H2,1-2H3,(H,33,34).
What are the key properties of GUAGKEISADHCPV-UHFFFAOYSA-N?
GUAGKEISADHCPV-UHFFFAOYSA-N has a molecular weight of 498.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for GUAGKEISADHCPV-UHFFFAOYSA-N is sourced from PubChem (CID 134327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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