8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide

C30H31F3N6O3 — CID 146177943

IUPAC8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCC1CC(C(=O)Nc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]ccc34)cnc21
InChIInChI=1S/C30H31F3N6O3/c1-17-11-19(12-18-13-22(16-36-26(17)18)41-25-4-8-35-27-23(25)3-7-34-27)28(40)38-20-14-24(30(31,32)33)29(37-15-20)42-21-5-9-39(2)10-6-21/h3-4,7-8,13-17,19,21H,5-6,9-12H2,1-2H3,(H,34,35)(H,38,40)
InChIKeyYQGYALYKHIIDHR-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.94
Rot. Bonds6

About 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide

8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide (PubChem CID 146177943) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide.

Molecular Properties

Compound Name8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
PubChem CID146177943
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCC1CC(C(=O)Nc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]ccc34)cnc21
InChIInChI=1S/C30H31F3N6O3/c1-17-11-19(12-18-13-22(16-36-26(17)18)41-25-4-8-35-27-23(25)3-7-34-27)28(40)38-20-14-24(30(31,32)33)29(37-15-20)42-21-5-9-39(2)10-6-21/h3-4,7-8,13-17,19,21H,5-6,9-12H2,1-2H3,(H,34,35)(H,38,40)
InChIKeyYQGYALYKHIIDHR-UHFFFAOYSA-N
XLogP5.94
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The IUPAC name of 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide (CID 146177943) is 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide.
What is the SMILES notation for 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The canonical SMILES for 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide is CC1CC(C(=O)Nc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]ccc34)cnc21.
What is the InChIKey of 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The InChIKey is YQGYALYKHIIDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-17-11-19(12-18-13-22(16-36-26(17)18)41-25-4-8-35-27-23(25)3-7-34-27)28(40)38-20-14-24(30(31,32)33)29(37-15-20)42-21-5-9-39(2)10-6-21/h3-4,7-8,13-17,19,21H,5-6,9-12H2,1-2H3,(H,34,35)(H,38,40).
What are the key properties of 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide is sourced from PubChem (CID 146177943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).