3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride

C25H24Cl2F3N5 — CID 137253011

IUPAC3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride
SMILESCl.Cn1nc2c(c1-c1nc3c(Cl)nc(-c4ccccc4C(F)(F)F)cc3[nH]1)CCC21CCCCC1
InChIInChI=1S/C25H23ClF3N5.ClH/c1-34-20(15-9-12-24(21(15)33-34)10-5-2-6-11-24)23-31-18-13-17(30-22(26)19(18)32-23)14-7-3-4-8-16(14)25(27,28)29;/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,31,32);1H
InChIKeyWDVVSAIQUDVLMR-UHFFFAOYSA-N
MW522.40 g/mol
LogP7.27
Rot. Bonds2

About 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride

3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride (PubChem CID 137253011) has the molecular formula C25H24Cl2F3N5 and a molecular weight of 522.40 g/mol. Its IUPAC name is 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride.

Molecular Properties

Compound Name3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride
PubChem CID137253011
Molecular FormulaC25H24Cl2F3N5
Molecular Weight522.40 g/mol
Exact Mass521.14
IUPAC Name3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride
SMILESCl.Cn1nc2c(c1-c1nc3c(Cl)nc(-c4ccccc4C(F)(F)F)cc3[nH]1)CCC21CCCCC1
InChIInChI=1S/C25H23ClF3N5.ClH/c1-34-20(15-9-12-24(21(15)33-34)10-5-2-6-11-24)23-31-18-13-17(30-22(26)19(18)32-23)14-7-3-4-8-16(14)25(27,28)29;/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,31,32);1H
InChIKeyWDVVSAIQUDVLMR-UHFFFAOYSA-N
XLogP7.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride?
The IUPAC name of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride (CID 137253011) is 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride.
What is the SMILES notation for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride?
The canonical SMILES for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride is Cl.Cn1nc2c(c1-c1nc3c(Cl)nc(-c4ccccc4C(F)(F)F)cc3[nH]1)CCC21CCCCC1.
What is the InChIKey of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride?
The InChIKey is WDVVSAIQUDVLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5.ClH/c1-34-20(15-9-12-24(21(15)33-34)10-5-2-6-11-24)23-31-18-13-17(30-22(26)19(18)32-23)14-7-3-4-8-16(14)25(27,28)29;/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,31,32);1H.
What are the key properties of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride?
3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride has a molecular weight of 522.40 g/mol, XLogP of 7.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane];hydrochloride is sourced from PubChem (CID 137253011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).