3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide

C34H31F2N5O5 — CID 44516036

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C34H31F2N5O5/c1-21(40-33(43)34(2,35)36)31(23-8-11-29-30(17-23)45-14-13-44-29)46-27-9-10-28-25(16-27)20-39-41(28)26-7-3-6-24(15-26)32(42)38-19-22-5-4-12-37-18-22/h3-12,15-18,20-21,31H,13-14,19H2,1-2H3,(H,38,42)(H,40,43)/t21-,31-/m0/s1
InChIKeyWNNXPJZAYDDMCY-BGOLNKOXSA-N
MW627.65 g/mol
LogP5.40
Rot. Bonds10

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 44516036) has the molecular formula C34H31F2N5O5 and a molecular weight of 627.65 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID44516036
Molecular FormulaC34H31F2N5O5
Molecular Weight627.65 g/mol
Exact Mass627.23
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C34H31F2N5O5/c1-21(40-33(43)34(2,35)36)31(23-8-11-29-30(17-23)45-14-13-44-29)46-27-9-10-28-25(16-27)20-39-41(28)26-7-3-6-24(15-26)32(42)38-19-22-5-4-12-37-18-22/h3-12,15-18,20-21,31H,13-14,19H2,1-2H3,(H,38,42)(H,40,43)/t21-,31-/m0/s1
InChIKeyWNNXPJZAYDDMCY-BGOLNKOXSA-N
XLogP5.40
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 44516036) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is WNNXPJZAYDDMCY-BGOLNKOXSA-N. The full InChI is InChI=1S/C34H31F2N5O5/c1-21(40-33(43)34(2,35)36)31(23-8-11-29-30(17-23)45-14-13-44-29)46-27-9-10-28-25(16-27)20-39-41(28)26-7-3-6-24(15-26)32(42)38-19-22-5-4-12-37-18-22/h3-12,15-18,20-21,31H,13-14,19H2,1-2H3,(H,38,42)(H,40,43)/t21-,31-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 627.65 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 44516036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).