4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one

C41H28F6N12O — CID 166867877

IUPAC4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one
SMILESO=C1CC(n2cc(-c3nc4ccc5[nH]nc(-c6ccncc6)c5c4c4c3CCCC4)c(C(F)(F)F)n2)CN1c1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12
InChIInChI=1S/C41H28F6N12O/c42-40(43,44)38-24(16-50-56-38)30-14-31(33-23-15-49-53-26(23)5-6-27(33)51-30)58-17-20(13-32(58)60)59-18-25(39(57-59)41(45,46)47)37-22-4-2-1-3-21(22)34-28(52-37)7-8-29-35(34)36(55-54-29)19-9-11-48-12-10-19/h5-12,14-16,18,20H,1-4,13,17H2,(H,49,53)(H,50,56)(H,54,55)
InChIKeyUOBBHAMQIJDAKQ-UHFFFAOYSA-N
MW818.75 g/mol
LogP8.75
Rot. Bonds5

About 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one

4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one (PubChem CID 166867877) has the molecular formula C41H28F6N12O and a molecular weight of 818.75 g/mol. Its IUPAC name is 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one
PubChem CID166867877
Molecular FormulaC41H28F6N12O
Molecular Weight818.75 g/mol
Exact Mass818.24
IUPAC Name4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one
SMILESO=C1CC(n2cc(-c3nc4ccc5[nH]nc(-c6ccncc6)c5c4c4c3CCCC4)c(C(F)(F)F)n2)CN1c1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12
InChIInChI=1S/C41H28F6N12O/c42-40(43,44)38-24(16-50-56-38)30-14-31(33-23-15-49-53-26(23)5-6-27(33)51-30)58-17-20(13-32(58)60)59-18-25(39(57-59)41(45,46)47)37-22-4-2-1-3-21(22)34-28(52-37)7-8-29-35(34)36(55-54-29)19-9-11-48-12-10-19/h5-12,14-16,18,20H,1-4,13,17H2,(H,49,53)(H,50,56)(H,54,55)
InChIKeyUOBBHAMQIJDAKQ-UHFFFAOYSA-N
XLogP8.75
TPSA162.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.75
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one?
The IUPAC name of 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one (CID 166867877) is 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one is O=C1CC(n2cc(-c3nc4ccc5[nH]nc(-c6ccncc6)c5c4c4c3CCCC4)c(C(F)(F)F)n2)CN1c1cc(-c2cn[nH]c2C(F)(F)F)nc2ccc3[nH]ncc3c12.
What is the InChIKey of 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one?
The InChIKey is UOBBHAMQIJDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F6N12O/c42-40(43,44)38-24(16-50-56-38)30-14-31(33-23-15-49-53-26(23)5-6-27(33)51-30)58-17-20(13-32(58)60)59-18-25(39(57-59)41(45,46)47)37-22-4-2-1-3-21(22)34-28(52-37)7-8-29-35(34)36(55-54-29)19-9-11-48-12-10-19/h5-12,14-16,18,20H,1-4,13,17H2,(H,49,53)(H,50,56)(H,54,55).
What are the key properties of 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one?
4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one has a molecular weight of 818.75 g/mol, XLogP of 8.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinolin-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 166867877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).