3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one

C24H20ClF3N4O2 — CID 54673910

IUPAC3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(=O)C1
InChIInChI=1S/C24H20ClF3N4O2/c1-11(21-20(34-24(27)28)4-3-19(26)22(21)25)17-9-30-23-16(17)5-13(8-29-23)18-10-31-32(12(18)2)14-6-15(33)7-14/h3-5,8-11,14,24H,6-7H2,1-2H3,(H,29,30)/t11-/m0/s1
InChIKeyRKFBMRFDAJNGJW-NSHDSACASA-N
MW488.90 g/mol
LogP6.18
Rot. Bonds6

About 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one

3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one (PubChem CID 54673910) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one
PubChem CID54673910
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(=O)C1
InChIInChI=1S/C24H20ClF3N4O2/c1-11(21-20(34-24(27)28)4-3-19(26)22(21)25)17-9-30-23-16(17)5-13(8-29-23)18-10-31-32(12(18)2)14-6-15(33)7-14/h3-5,8-11,14,24H,6-7H2,1-2H3,(H,29,30)/t11-/m0/s1
InChIKeyRKFBMRFDAJNGJW-NSHDSACASA-N
XLogP6.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one?
The IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one (CID 54673910) is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one.
What is the SMILES notation for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one?
The canonical SMILES for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(=O)C1.
What is the InChIKey of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one?
The InChIKey is RKFBMRFDAJNGJW-NSHDSACASA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-11(21-20(34-24(27)28)4-3-19(26)22(21)25)17-9-30-23-16(17)5-13(8-29-23)18-10-31-32(12(18)2)14-6-15(33)7-14/h3-5,8-11,14,24H,6-7H2,1-2H3,(H,29,30)/t11-/m0/s1.
What are the key properties of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one?
3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one has a molecular weight of 488.90 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-one is sourced from PubChem (CID 54673910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).