4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C34H33F3N8O2 — CID 121434757

IUPAC4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCCC(c6cc7cccnc7[nH]6)C5)cc4)nc23)CC1
InChIInChI=1S/C34H33F3N8O2/c35-34(36,37)14-11-29(46)43-18-12-22(13-19-43)27-6-3-17-45-31(27)41-33(42-45)39-26-9-7-23(8-10-26)32(47)44-16-2-5-25(21-44)28-20-24-4-1-15-38-30(24)40-28/h1,3-4,6-10,12,15,17,20,25H,2,5,11,13-14,16,18-19,21H2,(H,38,40)(H,39,42)
InChIKeyKDFODTCPBTWJJF-UHFFFAOYSA-N
MW642.69 g/mol
LogP6.33
Rot. Bonds7

About 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 121434757) has the molecular formula C34H33F3N8O2 and a molecular weight of 642.69 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID121434757
Molecular FormulaC34H33F3N8O2
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCCC(c6cc7cccnc7[nH]6)C5)cc4)nc23)CC1
InChIInChI=1S/C34H33F3N8O2/c35-34(36,37)14-11-29(46)43-18-12-22(13-19-43)27-6-3-17-45-31(27)41-33(42-45)39-26-9-7-23(8-10-26)32(47)44-16-2-5-25(21-44)28-20-24-4-1-15-38-30(24)40-28/h1,3-4,6-10,12,15,17,20,25H,2,5,11,13-14,16,18-19,21H2,(H,38,40)(H,39,42)
InChIKeyKDFODTCPBTWJJF-UHFFFAOYSA-N
XLogP6.33
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 121434757) is 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCCC(c6cc7cccnc7[nH]6)C5)cc4)nc23)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is KDFODTCPBTWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O2/c35-34(36,37)14-11-29(46)43-18-12-22(13-19-43)27-6-3-17-45-31(27)41-33(42-45)39-26-9-7-23(8-10-26)32(47)44-16-2-5-25(21-44)28-20-24-4-1-15-38-30(24)40-28/h1,3-4,6-10,12,15,17,20,25H,2,5,11,13-14,16,18-19,21H2,(H,38,40)(H,39,42).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 642.69 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 121434757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).