1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

C43H32ClF7N12O — CID 166867777

IUPAC1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCN1CCN(c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CC1n1cc(-c2cc(Oc3ccc(F)c(Cl)c3)c3c(ccc4[nH]ncc43)n2)c(C(F)(F)F)n1
InChIInChI=1S/C43H32ClF7N12O/c1-61-12-13-62(41-37-31(57-59-41)11-10-30-36(37)21-4-2-3-5-22(21)38(55-30)24-17-53-58-39(24)42(46,47)48)19-34(61)63-18-25(40(60-63)43(49,50)51)32-15-33(64-20-6-7-27(45)26(44)14-20)35-23-16-52-56-28(23)8-9-29(35)54-32/h6-11,14-18,34H,2-5,12-13,19H2,1H3,(H,52,56)(H,53,58)(H,57,59)
InChIKeyVPWFZDKNGHNKKO-UHFFFAOYSA-N
MW901.25 g/mol
LogP10.24
Rot. Bonds6

About 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 166867777) has the molecular formula C43H32ClF7N12O and a molecular weight of 901.25 g/mol. Its IUPAC name is 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
PubChem CID166867777
Molecular FormulaC43H32ClF7N12O
Molecular Weight901.25 g/mol
Exact Mass900.24
IUPAC Name1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCN1CCN(c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CC1n1cc(-c2cc(Oc3ccc(F)c(Cl)c3)c3c(ccc4[nH]ncc43)n2)c(C(F)(F)F)n1
InChIInChI=1S/C43H32ClF7N12O/c1-61-12-13-62(41-37-31(57-59-41)11-10-30-36(37)21-4-2-3-5-22(21)38(55-30)24-17-53-58-39(24)42(46,47)48)19-34(61)63-18-25(40(60-63)43(49,50)51)32-15-33(64-20-6-7-27(45)26(44)14-20)35-23-16-52-56-28(23)8-9-29(35)54-32/h6-11,14-18,34H,2-5,12-13,19H2,1H3,(H,52,56)(H,53,58)(H,57,59)
InChIKeyVPWFZDKNGHNKKO-UHFFFAOYSA-N
XLogP10.24
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.25
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (CID 166867777) is 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is CN1CCN(c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CC1n1cc(-c2cc(Oc3ccc(F)c(Cl)c3)c3c(ccc4[nH]ncc43)n2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is VPWFZDKNGHNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32ClF7N12O/c1-61-12-13-62(41-37-31(57-59-41)11-10-30-36(37)21-4-2-3-5-22(21)38(55-30)24-17-53-58-39(24)42(46,47)48)19-34(61)63-18-25(40(60-63)43(49,50)51)32-15-33(64-20-6-7-27(45)26(44)14-20)35-23-16-52-56-28(23)8-9-29(35)54-32/h6-11,14-18,34H,2-5,12-13,19H2,1H3,(H,52,56)(H,53,58)(H,57,59).
What are the key properties of 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 901.25 g/mol, XLogP of 10.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[9-(3-chloro-4-fluorophenoxy)-3H-pyrazolo[4,5-f]quinolin-7-yl]-3-(trifluoromethyl)pyrazol-1-yl]-4-methylpiperazin-1-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 166867777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).