N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine

C23H20F4N6 — CID 169008747

IUPACN-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine
SMILES[C-]#[N+]c1cc(NC2CNC2)cnc1C1=C(CC(F)(F)F)CCCc2c1ccc1n[nH]c(F)c21
InChIInChI=1S/C23H20F4N6/c1-28-18-7-13(31-14-9-29-10-14)11-30-21(18)19-12(8-23(25,26)27)3-2-4-15-16(19)5-6-17-20(15)22(24)33-32-17/h5-7,11,14,29,31H,2-4,8-10H2,(H,32,33)
InChIKeyPWEBJDCSJURKII-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.12
Rot. Bonds4

About N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine

N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine (PubChem CID 169008747) has the molecular formula C23H20F4N6 and a molecular weight of 456.45 g/mol. Its IUPAC name is N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine
PubChem CID169008747
Molecular FormulaC23H20F4N6
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC NameN-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine
SMILES[C-]#[N+]c1cc(NC2CNC2)cnc1C1=C(CC(F)(F)F)CCCc2c1ccc1n[nH]c(F)c21
InChIInChI=1S/C23H20F4N6/c1-28-18-7-13(31-14-9-29-10-14)11-30-21(18)19-12(8-23(25,26)27)3-2-4-15-16(19)5-6-17-20(15)22(24)33-32-17/h5-7,11,14,29,31H,2-4,8-10H2,(H,32,33)
InChIKeyPWEBJDCSJURKII-UHFFFAOYSA-N
XLogP5.12
TPSA69.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine?
The IUPAC name of N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine (CID 169008747) is N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine.
What is the SMILES notation for N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine?
The canonical SMILES for N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine is [C-]#[N+]c1cc(NC2CNC2)cnc1C1=C(CC(F)(F)F)CCCc2c1ccc1n[nH]c(F)c21.
What is the InChIKey of N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine?
The InChIKey is PWEBJDCSJURKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6/c1-28-18-7-13(31-14-9-29-10-14)11-30-21(18)19-12(8-23(25,26)27)3-2-4-15-16(19)5-6-17-20(15)22(24)33-32-17/h5-7,11,14,29,31H,2-4,8-10H2,(H,32,33).
What are the key properties of N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine?
N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine has a molecular weight of 456.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-6-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]-5-isocyanopyridin-3-amine is sourced from PubChem (CID 169008747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).