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

C33H35F3N8O2 — CID 146177944

IUPAC3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCCC1CC(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(C#N)cc34)cnc21
InChIInChI=1S/C33H35F3N8O2/c1-3-20-11-23(12-22-13-26(17-38-29(20)22)46-32-27-14-25(16-37)41-30(27)39-19-40-32)31(45)42-24-6-5-21(28(15-24)33(34,35)36)18-44-9-7-43(4-2)8-10-44/h5-6,13-15,17,19-20,23H,3-4,7-12,18H2,1-2H3,(H,42,45)(H,39,40,41)
InChIKeyVHOOWTDGUBXKMB-UHFFFAOYSA-N
MW632.69 g/mol
LogP5.87
Rot. Bonds8

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

3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide (PubChem CID 146177944) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide
PubChem CID146177944
Molecular FormulaC33H35F3N8O2
Molecular Weight632.69 g/mol
Exact Mass632.28
IUPAC Name3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide
SMILESCCC1CC(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(C#N)cc34)cnc21
InChIInChI=1S/C33H35F3N8O2/c1-3-20-11-23(12-22-13-26(17-38-29(20)22)46-32-27-14-25(16-37)41-30(27)39-19-40-32)31(45)42-24-6-5-21(28(15-24)33(34,35)36)18-44-9-7-43(4-2)8-10-44/h5-6,13-15,17,19-20,23H,3-4,7-12,18H2,1-2H3,(H,42,45)(H,39,40,41)
InChIKeyVHOOWTDGUBXKMB-UHFFFAOYSA-N
XLogP5.87
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The IUPAC name of 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide (CID 146177944) is 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide.
What is the SMILES notation for 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The canonical SMILES for 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide is CCC1CC(C(=O)Nc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(C#N)cc34)cnc21.
What is the InChIKey of 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide?
The InChIKey is VHOOWTDGUBXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-3-20-11-23(12-22-13-26(17-38-29(20)22)46-32-27-14-25(16-37)41-30(27)39-19-40-32)31(45)42-24-6-5-21(28(15-24)33(34,35)36)18-44-9-7-43(4-2)8-10-44/h5-6,13-15,17,19-20,23H,3-4,7-12,18H2,1-2H3,(H,42,45)(H,39,40,41).
What are the key properties of 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide?
3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide has a molecular weight of 632.69 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-8-ethyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-6-carboxamide is sourced from PubChem (CID 146177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).