2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone

C23H22F3N5O2 — CID 58933382

IUPAC2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc2c(c1)c(-c1cc3c(C(F)(F)F)ncnc3[nH]1)cn2CC(=O)N1CCCCC1
InChIInChI=1S/C23H22F3N5O2/c1-33-14-5-6-19-15(9-14)17(11-31(19)12-20(32)30-7-3-2-4-8-30)18-10-16-21(23(24,25)26)27-13-28-22(16)29-18/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,27,28,29)
InChIKeyDQFJLUSOYICPHY-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.62
Rot. Bonds4

About 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone

2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 58933382) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
PubChem CID58933382
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1ccc2c(c1)c(-c1cc3c(C(F)(F)F)ncnc3[nH]1)cn2CC(=O)N1CCCCC1
InChIInChI=1S/C23H22F3N5O2/c1-33-14-5-6-19-15(9-14)17(11-31(19)12-20(32)30-7-3-2-4-8-30)18-10-16-21(23(24,25)26)27-13-28-22(16)29-18/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,27,28,29)
InChIKeyDQFJLUSOYICPHY-UHFFFAOYSA-N
XLogP4.62
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone (CID 58933382) is 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone is COc1ccc2c(c1)c(-c1cc3c(C(F)(F)F)ncnc3[nH]1)cn2CC(=O)N1CCCCC1.
What is the InChIKey of 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is DQFJLUSOYICPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-33-14-5-6-19-15(9-14)17(11-31(19)12-20(32)30-7-3-2-4-8-30)18-10-16-21(23(24,25)26)27-13-28-22(16)29-18/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,27,28,29).
What are the key properties of 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone?
2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 457.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 58933382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).