2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one

C25H22F3N5O — CID 162650668

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C25H22F3N5O/c1-13(14-3-4-14)33-12-17-5-15(7-21(25(26,27)28)22(17)24(33)34)16-6-19-20(10-30-23(19)29-8-16)18-9-31-32(2)11-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,29,30)/t13-/m0/s1
InChIKeyIHFYNUWFZFGUFQ-ZDUSSCGKSA-N
MW465.48 g/mol
LogP5.40
Rot. Bonds4

About 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 162650668) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID162650668
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C25H22F3N5O/c1-13(14-3-4-14)33-12-17-5-15(7-21(25(26,27)28)22(17)24(33)34)16-6-19-20(10-30-23(19)29-8-16)18-9-31-32(2)11-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,29,30)/t13-/m0/s1
InChIKeyIHFYNUWFZFGUFQ-ZDUSSCGKSA-N
XLogP5.40
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one (CID 162650668) is 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(C(F)(F)F)c2C1=O.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is IHFYNUWFZFGUFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-13(14-3-4-14)33-12-17-5-15(7-21(25(26,27)28)22(17)24(33)34)16-6-19-20(10-30-23(19)29-8-16)18-9-31-32(2)11-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,29,30)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 465.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 162650668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).