1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C18H16F3N5O — CID 155187459

IUPAC1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21
InChIInChI=1S/C18H16F3N5O/c1-10(27)26-7-6-13(11-4-2-3-5-14(11)26)24-16-12-8-15(18(19,20)21)25-17(12)23-9-22-16/h2-5,8-9,13H,6-7H2,1H3,(H2,22,23,24,25)
InChIKeyYTQUJVROQJOXES-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.89
Rot. Bonds2

About 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 155187459) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID155187459
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21
InChIInChI=1S/C18H16F3N5O/c1-10(27)26-7-6-13(11-4-2-3-5-14(11)26)24-16-12-8-15(18(19,20)21)25-17(12)23-9-22-16/h2-5,8-9,13H,6-7H2,1H3,(H2,22,23,24,25)
InChIKeyYTQUJVROQJOXES-UHFFFAOYSA-N
XLogP3.89
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 155187459) is 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21.
What is the InChIKey of 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is YTQUJVROQJOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-10(27)26-7-6-13(11-4-2-3-5-14(11)26)24-16-12-8-15(18(19,20)21)25-17(12)23-9-22-16/h2-5,8-9,13H,6-7H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 375.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 155187459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).