4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C23H20F2N6O — CID 118059500

IUPAC4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C23H20F2N6O/c1-13-21(15(3)32-29-13)16-8-20-22(27-9-16)18(17-10-28-31(11-17)23(24)25)12-30(20)14(2)19-6-4-5-7-26-19/h4-12,14,23H,1-3H3/t14-/m0/s1
InChIKeyMUGNHVKMTGYNMZ-AWEZNQCLSA-N
MW434.45 g/mol
LogP5.57
Rot. Bonds5

About 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059500) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118059500
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C23H20F2N6O/c1-13-21(15(3)32-29-13)16-8-20-22(27-9-16)18(17-10-28-31(11-17)23(24)25)12-30(20)14(2)19-6-4-5-7-26-19/h4-12,14,23H,1-3H3/t14-/m0/s1
InChIKeyMUGNHVKMTGYNMZ-AWEZNQCLSA-N
XLogP5.57
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059500) is 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MUGNHVKMTGYNMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-13-21(15(3)32-29-13)16-8-20-22(27-9-16)18(17-10-28-31(11-17)23(24)25)12-30(20)14(2)19-6-4-5-7-26-19/h4-12,14,23H,1-3H3/t14-/m0/s1.
What are the key properties of 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 434.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).