4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile

C25H23ClFN7O — CID 135326443

IUPAC4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@@H]1CCCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C25H23ClFN7O/c1-29-17-4-3-9-33(13-17)25(35)22-14-34(18-7-8-21-19(11-18)23(26)32(2)31-21)24(30-22)15-5-6-16(12-28)20(27)10-15/h5-8,10-11,14,17,29H,3-4,9,13H2,1-2H3/t17-/m1/s1
InChIKeyDEOUDKGHHNYYAZ-QGZVFWFLSA-N
MW491.96 g/mol
LogP3.91
Rot. Bonds4

About 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile

4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 135326443) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID135326443
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@@H]1CCCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C25H23ClFN7O/c1-29-17-4-3-9-33(13-17)25(35)22-14-34(18-7-8-21-19(11-18)23(26)32(2)31-21)24(30-22)15-5-6-16(12-28)20(27)10-15/h5-8,10-11,14,17,29H,3-4,9,13H2,1-2H3/t17-/m1/s1
InChIKeyDEOUDKGHHNYYAZ-QGZVFWFLSA-N
XLogP3.91
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (CID 135326443) is 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is CN[C@@H]1CCCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1.
What is the InChIKey of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is DEOUDKGHHNYYAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-29-17-4-3-9-33(13-17)25(35)22-14-34(18-7-8-21-19(11-18)23(26)32(2)31-21)24(30-22)15-5-6-16(12-28)20(27)10-15/h5-8,10-11,14,17,29H,3-4,9,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 491.96 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135326443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).