1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H24F2N6O — CID 121373025

IUPAC1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CC2CC2(F)F)C1
InChIInChI=1S/C22H24F2N6O/c1-14(31)29-8-7-20-19(13-29)21(27-30(20)12-17-9-22(17,23)24)26-18-5-3-15(4-6-18)16-10-25-28(2)11-16/h3-6,10-11,17H,7-9,12-13H2,1-2H3,(H,26,27)
InChIKeyFRVAHCARECTOQX-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.59
Rot. Bonds5

About 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373025) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373025
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CC2CC2(F)F)C1
InChIInChI=1S/C22H24F2N6O/c1-14(31)29-8-7-20-19(13-29)21(27-30(20)12-17-9-22(17,23)24)26-18-5-3-15(4-6-18)16-10-25-28(2)11-16/h3-6,10-11,17H,7-9,12-13H2,1-2H3,(H,26,27)
InChIKeyFRVAHCARECTOQX-UHFFFAOYSA-N
XLogP3.59
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373025) is 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CC2CC2(F)F)C1.
What is the InChIKey of 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is FRVAHCARECTOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-14(31)29-8-7-20-19(13-29)21(27-30(20)12-17-9-22(17,23)24)26-18-5-3-15(4-6-18)16-10-25-28(2)11-16/h3-6,10-11,17H,7-9,12-13H2,1-2H3,(H,26,27).
What are the key properties of 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 426.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,2-difluorocyclopropyl)methyl]-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).