8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide

C22H27F2N3O6 — CID 156517584

IUPAC8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
SMILESCC(F)(F)c1c(C(=O)NC[C@H]2COCCO2)oc2c1-c1nn(C[C@H]3COCCO3)cc1CC2
InChIInChI=1S/C22H27F2N3O6/c1-22(23,24)18-17-16(33-20(18)21(28)25-8-14-11-29-4-6-31-14)3-2-13-9-27(26-19(13)17)10-15-12-30-5-7-32-15/h9,14-15H,2-8,10-12H2,1H3,(H,25,28)/t14-,15-/m0/s1
InChIKeyYDMAGRYFBRDNIZ-GJZGRUSLSA-N
MW467.47 g/mol
LogP1.91
Rot. Bonds6

About 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide

8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide (PubChem CID 156517584) has the molecular formula C22H27F2N3O6 and a molecular weight of 467.47 g/mol. Its IUPAC name is 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide.

Molecular Properties

Compound Name8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
PubChem CID156517584
Molecular FormulaC22H27F2N3O6
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
SMILESCC(F)(F)c1c(C(=O)NC[C@H]2COCCO2)oc2c1-c1nn(C[C@H]3COCCO3)cc1CC2
InChIInChI=1S/C22H27F2N3O6/c1-22(23,24)18-17-16(33-20(18)21(28)25-8-14-11-29-4-6-31-14)3-2-13-9-27(26-19(13)17)10-15-12-30-5-7-32-15/h9,14-15H,2-8,10-12H2,1H3,(H,25,28)/t14-,15-/m0/s1
InChIKeyYDMAGRYFBRDNIZ-GJZGRUSLSA-N
XLogP1.91
TPSA96.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The IUPAC name of 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide (CID 156517584) is 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide.
What is the SMILES notation for 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The canonical SMILES for 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide is CC(F)(F)c1c(C(=O)NC[C@H]2COCCO2)oc2c1-c1nn(C[C@H]3COCCO3)cc1CC2.
What is the InChIKey of 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The InChIKey is YDMAGRYFBRDNIZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H27F2N3O6/c1-22(23,24)18-17-16(33-20(18)21(28)25-8-14-11-29-4-6-31-14)3-2-13-9-27(26-19(13)17)10-15-12-30-5-7-32-15/h9,14-15H,2-8,10-12H2,1H3,(H,25,28)/t14-,15-/m0/s1.
What are the key properties of 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide is sourced from PubChem (CID 156517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).