1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C31H38F3N7O2 — CID 172623442

IUPAC1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CCC(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H38F3N7O2/c1-2-27(42)40-13-9-24(10-14-40)39-11-7-22(8-12-39)28(31(32,33)34)37-23-5-3-21(4-6-23)26-19-25-29(38-26)35-20-36-30(25)41-15-17-43-18-16-41/h2-6,19-20,22,24,28,37H,1,7-18H2,(H,35,36,38)
InChIKeyQOVWGECJNZXISW-UHFFFAOYSA-N
MW597.69 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172623442) has the molecular formula C31H38F3N7O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID172623442
Molecular FormulaC31H38F3N7O2
Molecular Weight597.69 g/mol
Exact Mass597.30
IUPAC Name1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CCC(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H38F3N7O2/c1-2-27(42)40-13-9-24(10-14-40)39-11-7-22(8-12-39)28(31(32,33)34)37-23-5-3-21(4-6-23)26-19-25-29(38-26)35-20-36-30(25)41-15-17-43-18-16-41/h2-6,19-20,22,24,28,37H,1,7-18H2,(H,35,36,38)
InChIKeyQOVWGECJNZXISW-UHFFFAOYSA-N
XLogP4.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 172623442) is 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CCC(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QOVWGECJNZXISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O2/c1-2-27(42)40-13-9-24(10-14-40)39-11-7-22(8-12-39)28(31(32,33)34)37-23-5-3-21(4-6-23)26-19-25-29(38-26)35-20-36-30(25)41-15-17-43-18-16-41/h2-6,19-20,22,24,28,37H,1,7-18H2,(H,35,36,38).
What are the key properties of 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 597.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).