[4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone

C39H32ClF6N7O2 — CID 146349813

IUPAC[4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
SMILESO=C(c1cn2nc(Cl)cc(-c3ccc(C4CCN(C(=O)c5cc6ccncc6[nH]5)CC4)c(C(F)(F)F)c3)c2n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C39H32ClF6N7O2/c40-34-19-28(35-49-33(21-53(35)50-34)37(55)52-15-8-22(9-16-52)26-3-1-2-4-29(26)38(41,42)43)24-5-6-27(30(17-24)39(44,45)46)23-10-13-51(14-11-23)36(54)31-18-25-7-12-47-20-32(25)48-31/h1-7,12,17-23,48H,8-11,13-16H2
InChIKeySVBBGTATWDKRBF-UHFFFAOYSA-N
MW780.17 g/mol
LogP9.00
Rot. Bonds5

About [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone

[4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone (PubChem CID 146349813) has the molecular formula C39H32ClF6N7O2 and a molecular weight of 780.17 g/mol. Its IUPAC name is [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
PubChem CID146349813
Molecular FormulaC39H32ClF6N7O2
Molecular Weight780.17 g/mol
Exact Mass779.22
IUPAC Name[4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
SMILESO=C(c1cn2nc(Cl)cc(-c3ccc(C4CCN(C(=O)c5cc6ccncc6[nH]5)CC4)c(C(F)(F)F)c3)c2n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C39H32ClF6N7O2/c40-34-19-28(35-49-33(21-53(35)50-34)37(55)52-15-8-22(9-16-52)26-3-1-2-4-29(26)38(41,42)43)24-5-6-27(30(17-24)39(44,45)46)23-10-13-51(14-11-23)36(54)31-18-25-7-12-47-20-32(25)48-31/h1-7,12,17-23,48H,8-11,13-16H2
InChIKeySVBBGTATWDKRBF-UHFFFAOYSA-N
XLogP9.00
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.17
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024498
US20240018122, Example 27
CID 168072544
2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199329
5-chloro-N-(6-(2-(4-fluorophenyl)imidazo[1,2-a] pyridin-3-yl)imidazo[1,2-b] pyridazin-2-yl) nicotinamide
CID 118538924
US11618753, Example 1808
CID 139348762
US11618753, Example 1809
CID 139348799
US11618753, Example 822
CID 155251642
US11618753, Example 1010
CID 155251696
US11618753, Example 828
CID 155251840
US11618753, Example 1019
CID 155251894
US11618753, Example 821
CID 155251911
US11618753, Example 1324
CID 155252159

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
The IUPAC name of [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone (CID 146349813) is [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone.
What is the SMILES notation for [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
The canonical SMILES for [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone is O=C(c1cn2nc(Cl)cc(-c3ccc(C4CCN(C(=O)c5cc6ccncc6[nH]5)CC4)c(C(F)(F)F)c3)c2n1)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
The InChIKey is SVBBGTATWDKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClF6N7O2/c40-34-19-28(35-49-33(21-53(35)50-34)37(55)52-15-8-22(9-16-52)26-3-1-2-4-29(26)38(41,42)43)24-5-6-27(30(17-24)39(44,45)46)23-10-13-51(14-11-23)36(54)31-18-25-7-12-47-20-32(25)48-31/h1-7,12,17-23,48H,8-11,13-16H2.
What are the key properties of [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone?
[4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone has a molecular weight of 780.17 g/mol, XLogP of 9.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-chloro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone is sourced from PubChem (CID 146349813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).