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

C31H35F3N8O2 — CID 146177945

IUPAC8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCCC1CC(C(=O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]ccc34)cnc21
InChIInChI=1S/C31H35F3N8O2/c1-3-19-11-21(12-20-13-23(16-37-27(19)20)44-30-24-5-6-35-28(24)38-18-39-30)29(43)40-22-14-25(31(32,33)34)26(36-15-22)17-42-9-7-41(4-2)8-10-42/h5-6,13-16,18-19,21H,3-4,7-12,17H2,1-2H3,(H,40,43)(H,35,38,39)
InChIKeyIWDOHHHIITXKQB-UHFFFAOYSA-N
MW608.67 g/mol
LogP5.39
Rot. Bonds8

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

8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide (PubChem CID 146177945) has the molecular formula C31H35F3N8O2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
PubChem CID146177945
Molecular FormulaC31H35F3N8O2
Molecular Weight608.67 g/mol
Exact Mass608.28
IUPAC Name8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCCC1CC(C(=O)Nc2cnc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]ccc34)cnc21
InChIInChI=1S/C31H35F3N8O2/c1-3-19-11-21(12-20-13-23(16-37-27(19)20)44-30-24-5-6-35-28(24)38-18-39-30)29(43)40-22-14-25(31(32,33)34)26(36-15-22)17-42-9-7-41(4-2)8-10-42/h5-6,13-16,18-19,21H,3-4,7-12,17H2,1-2H3,(H,40,43)(H,35,38,39)
InChIKeyIWDOHHHIITXKQB-UHFFFAOYSA-N
XLogP5.39
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide (CID 146177945) is 8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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-[(4-ethylpiperazin-1-yl)methyl]-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(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]ccc34)cnc21.
What is the InChIKey of 8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The InChIKey is IWDOHHHIITXKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O2/c1-3-19-11-21(12-20-13-23(16-37-27(19)20)44-30-24-5-6-35-28(24)38-18-39-30)29(43)40-22-14-25(31(32,33)34)26(36-15-22)17-42-9-7-41(4-2)8-10-42/h5-6,13-16,18-19,21H,3-4,7-12,17H2,1-2H3,(H,40,43)(H,35,38,39).
What are the key properties of 8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-5,6,7,8-tetrahydroquinoline-6-carboxamide?
8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-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 608.67 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-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 146177945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).