3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide

C30H30F2N4O5S — CID 44544711

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)c1)c1ccccc1
InChIInChI=1S/C30H30F2N4O5S/c1-19(34-29(38)30(2,31)32)27(20-7-4-3-5-8-20)41-25-11-12-26-22(16-25)17-33-36(26)24-10-6-9-21(15-24)28(37)35-23-13-14-42(39,40)18-23/h3-12,15-17,19,23,27H,13-14,18H2,1-2H3,(H,34,38)(H,35,37)/t19-,23?,27-/m0/s1
InChIKeyQGKAPGNLHFHCIB-HCNQIRLPSA-N
MW596.66 g/mol
LogP4.22
Rot. Bonds9

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 44544711) has the molecular formula C30H30F2N4O5S and a molecular weight of 596.66 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID44544711
Molecular FormulaC30H30F2N4O5S
Molecular Weight596.66 g/mol
Exact Mass596.19
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)c1)c1ccccc1
InChIInChI=1S/C30H30F2N4O5S/c1-19(34-29(38)30(2,31)32)27(20-7-4-3-5-8-20)41-25-11-12-26-22(16-25)17-33-36(26)24-10-6-9-21(15-24)28(37)35-23-13-14-42(39,40)18-23/h3-12,15-17,19,23,27H,13-14,18H2,1-2H3,(H,34,38)(H,35,37)/t19-,23?,27-/m0/s1
InChIKeyQGKAPGNLHFHCIB-HCNQIRLPSA-N
XLogP4.22
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 44544711) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)c1)c1ccccc1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is QGKAPGNLHFHCIB-HCNQIRLPSA-N. The full InChI is InChI=1S/C30H30F2N4O5S/c1-19(34-29(38)30(2,31)32)27(20-7-4-3-5-8-20)41-25-11-12-26-22(16-25)17-33-36(26)24-10-6-9-21(15-24)28(37)35-23-13-14-42(39,40)18-23/h3-12,15-17,19,23,27H,13-14,18H2,1-2H3,(H,34,38)(H,35,37)/t19-,23?,27-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 596.66 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 44544711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).