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

C30H32F3N7O3 — CID 146177946

IUPAC8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCCC1CC(C(=O)Nc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]ccc34)cnc21
InChIInChI=1S/C30H32F3N7O3/c1-3-17-10-19(11-18-12-22(15-35-25(17)18)43-28-23-4-7-34-26(23)37-16-38-28)27(41)39-20-13-24(30(31,32)33)29(36-14-20)42-21-5-8-40(2)9-6-21/h4,7,12-17,19,21H,3,5-6,8-11H2,1-2H3,(H,39,41)(H,34,37,38)
InChIKeyUBJVEUBJVBFUET-UHFFFAOYSA-N
MW595.63 g/mol
LogP5.73
Rot. Bonds7

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

8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide (PubChem CID 146177946) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide.

Molecular Properties

Compound Name8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
PubChem CID146177946
Molecular FormulaC30H32F3N7O3
Molecular Weight595.63 g/mol
Exact Mass595.25
IUPAC Name8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCCC1CC(C(=O)Nc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]ccc34)cnc21
InChIInChI=1S/C30H32F3N7O3/c1-3-17-10-19(11-18-12-22(15-35-25(17)18)43-28-23-4-7-34-26(23)37-16-38-28)27(41)39-20-13-24(30(31,32)33)29(36-14-20)42-21-5-8-40(2)9-6-21/h4,7,12-17,19,21H,3,5-6,8-11H2,1-2H3,(H,39,41)(H,34,37,38)
InChIKeyUBJVEUBJVBFUET-UHFFFAOYSA-N
XLogP5.73
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-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-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The IUPAC name of 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide (CID 146177946) is 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide.
What is the SMILES notation for 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The canonical SMILES for 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide is CCC1CC(C(=O)Nc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]ccc34)cnc21.
What is the InChIKey of 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The InChIKey is UBJVEUBJVBFUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-3-17-10-19(11-18-12-22(15-35-25(17)18)43-28-23-4-7-34-26(23)37-16-38-28)27(41)39-20-13-24(30(31,32)33)29(36-14-20)42-21-5-8-40(2)9-6-21/h4,7,12-17,19,21H,3,5-6,8-11H2,1-2H3,(H,39,41)(H,34,37,38).
What are the key properties of 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide is sourced from PubChem (CID 146177946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).