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

C44H48F2N12O2 — CID 130440055

IUPAC1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3)nn2CC2CC2c2cc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c(F)c(-c3cnn(C)c3)c2)C1
InChIInChI=1S/C44H48F2N12O2/c1-25(59)55-12-10-41-36(23-55)43(49-32-7-8-38(45)34(16-32)30-17-47-53(3)20-30)51-58(41)22-29-14-33(29)28-13-35(31-18-48-54(4)21-31)42(46)39(15-28)50-44-37-24-56(26(2)60)11-9-40(37)57(52-44)19-27-5-6-27/h7-8,13,15-18,20-21,27,29,33H,5-6,9-12,14,19,22-24H2,1-4H3,(H,49,51)(H,50,52)
InChIKeyJKWNOCOYDBXETL-UHFFFAOYSA-N
MW814.95 g/mol
LogP6.67
Rot. Bonds11

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

1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 130440055) has the molecular formula C44H48F2N12O2 and a molecular weight of 814.95 g/mol. Its IUPAC name is 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID130440055
Molecular FormulaC44H48F2N12O2
Molecular Weight814.95 g/mol
Exact Mass814.40
IUPAC Name1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3)nn2CC2CC2c2cc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c(F)c(-c3cnn(C)c3)c2)C1
InChIInChI=1S/C44H48F2N12O2/c1-25(59)55-12-10-41-36(23-55)43(49-32-7-8-38(45)34(16-32)30-17-47-53(3)20-30)51-58(41)22-29-14-33(29)28-13-35(31-18-48-54(4)21-31)42(46)39(15-28)50-44-37-24-56(26(2)60)11-9-40(37)57(52-44)19-27-5-6-27/h7-8,13,15-18,20-21,27,29,33H,5-6,9-12,14,19,22-24H2,1-4H3,(H,49,51)(H,50,52)
InChIKeyJKWNOCOYDBXETL-UHFFFAOYSA-N
XLogP6.67
TPSA135.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-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-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 130440055) is 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3)nn2CC2CC2c2cc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c(F)c(-c3cnn(C)c3)c2)C1.
What is the InChIKey of 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is JKWNOCOYDBXETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N12O2/c1-25(59)55-12-10-41-36(23-55)43(49-32-7-8-38(45)34(16-32)30-17-47-53(3)20-30)51-58(41)22-29-14-33(29)28-13-35(31-18-48-54(4)21-31)42(46)39(15-28)50-44-37-24-56(26(2)60)11-9-40(37)57(52-44)19-27-5-6-27/h7-8,13,15-18,20-21,27,29,33H,5-6,9-12,14,19,22-24H2,1-4H3,(H,49,51)(H,50,52).
What are the key properties of 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 814.95 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[[5-acetyl-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]cyclopropyl]-2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 130440055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).