N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride

C28H31Cl4F3N6 — CID 158224975

IUPACN-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride
SMILESCN(CCN1CCC2=C(Cc3ccc(Cl)cc32)C1C[n+]1ccn(C2CNC2)c1)c1ccc(Cl)c(C(F)(F)F)n1.Cl.[Cl-]
InChIInChI=1S/C28H30Cl2F3N6.2ClH/c1-36(26-5-4-24(30)27(35-26)28(31,32)33)8-10-38-7-6-21-22-13-19(29)3-2-18(22)12-23(21)25(38)16-37-9-11-39(17-37)20-14-34-15-20;;/h2-5,9,11,13,17,20,25,34H,6-8,10,12,14-16H2,1H3;2*1H/q+1;;/p-1
InChIKeyPBPZUHNMMYBDQD-UHFFFAOYSA-M
MW650.40 g/mol
LogP2.29
Rot. Bonds7

About N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride

N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride (PubChem CID 158224975) has the molecular formula C28H31Cl4F3N6 and a molecular weight of 650.40 g/mol. Its IUPAC name is N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride.

Molecular Properties

Compound NameN-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride
PubChem CID158224975
Molecular FormulaC28H31Cl4F3N6
Molecular Weight650.40 g/mol
Exact Mass648.13
IUPAC NameN-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride
SMILESCN(CCN1CCC2=C(Cc3ccc(Cl)cc32)C1C[n+]1ccn(C2CNC2)c1)c1ccc(Cl)c(C(F)(F)F)n1.Cl.[Cl-]
InChIInChI=1S/C28H30Cl2F3N6.2ClH/c1-36(26-5-4-24(30)27(35-26)28(31,32)33)8-10-38-7-6-21-22-13-19(29)3-2-18(22)12-23(21)25(38)16-37-9-11-39(17-37)20-14-34-15-20;;/h2-5,9,11,13,17,20,25,34H,6-8,10,12,14-16H2,1H3;2*1H/q+1;;/p-1
InChIKeyPBPZUHNMMYBDQD-UHFFFAOYSA-M
XLogP2.29
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride?
The IUPAC name of N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride (CID 158224975) is N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride.
What is the SMILES notation for N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride?
The canonical SMILES for N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride is CN(CCN1CCC2=C(Cc3ccc(Cl)cc32)C1C[n+]1ccn(C2CNC2)c1)c1ccc(Cl)c(C(F)(F)F)n1.Cl.[Cl-].
What is the InChIKey of N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride?
The InChIKey is PBPZUHNMMYBDQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30Cl2F3N6.2ClH/c1-36(26-5-4-24(30)27(35-26)28(31,32)33)8-10-38-7-6-21-22-13-19(29)3-2-18(22)12-23(21)25(38)16-37-9-11-39(17-37)20-14-34-15-20;;/h2-5,9,11,13,17,20,25,34H,6-8,10,12,14-16H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride?
N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride has a molecular weight of 650.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[3-(azetidin-3-yl)imidazol-1-ium-1-yl]methyl]-6-chloro-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]ethyl]-5-chloro-N-methyl-6-(trifluoromethyl)pyridin-2-amine;chloride;hydrochloride is sourced from PubChem (CID 158224975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).