[4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone

C41H35F7N6O3 — CID 137456370

IUPAC[4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC(c4ccc(-c5cc6[nH]c(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)cc6nc5F)cc4C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C41H35F7N6O3/c1-57-36-9-8-30-32(51-36)20-34(49-30)38(55)53-16-12-23(13-17-53)26-7-6-24(18-29(26)41(46,47)48)27-19-31-33(52-37(27)42)21-35(50-31)39(56)54-14-10-22(11-15-54)25-4-2-3-5-28(25)40(43,44)45/h2-9,18-23,49-50H,10-17H2,1H3
InChIKeyYBOJDDRFNRFXAA-UHFFFAOYSA-N
MW792.76 g/mol
LogP9.33
Rot. Bonds6

About [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone

[4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone (PubChem CID 137456370) has the molecular formula C41H35F7N6O3 and a molecular weight of 792.76 g/mol. Its IUPAC name is [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone
PubChem CID137456370
Molecular FormulaC41H35F7N6O3
Molecular Weight792.76 g/mol
Exact Mass792.27
IUPAC Name[4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC(c4ccc(-c5cc6[nH]c(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)cc6nc5F)cc4C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C41H35F7N6O3/c1-57-36-9-8-30-32(51-36)20-34(49-30)38(55)53-16-12-23(13-17-53)26-7-6-24(18-29(26)41(46,47)48)27-19-31-33(52-37(27)42)21-35(50-31)39(56)54-14-10-22(11-15-54)25-4-2-3-5-28(25)40(43,44)45/h2-9,18-23,49-50H,10-17H2,1H3
InChIKeyYBOJDDRFNRFXAA-UHFFFAOYSA-N
XLogP9.33
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.76
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone?
The IUPAC name of [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone (CID 137456370) is [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone.
What is the SMILES notation for [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone?
The canonical SMILES for [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone is COc1ccc2[nH]c(C(=O)N3CCC(c4ccc(-c5cc6[nH]c(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)cc6nc5F)cc4C(F)(F)F)CC3)cc2n1.
What is the InChIKey of [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone?
The InChIKey is YBOJDDRFNRFXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F7N6O3/c1-57-36-9-8-30-32(51-36)20-34(49-30)38(55)53-16-12-23(13-17-53)26-7-6-24(18-29(26)41(46,47)48)27-19-31-33(52-37(27)42)21-35(50-31)39(56)54-14-10-22(11-15-54)25-4-2-3-5-28(25)40(43,44)45/h2-9,18-23,49-50H,10-17H2,1H3.
What are the key properties of [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone?
[4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone has a molecular weight of 792.76 g/mol, XLogP of 9.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-fluoro-2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)methanone is sourced from PubChem (CID 137456370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).