3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide

C33H31F2IN6O3 — CID 89078915

IUPAC3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(Nc2cccc(C(=O)NCc3[nH]nc4ccccc34)c2)c(NI)c1)c1ccccc1
InChIInChI=1S/C33H31F2IN6O3/c1-20(38-32(44)33(2,34)35)30(21-9-4-3-5-10-21)45-24-15-16-27(28(18-24)40-36)39-23-12-8-11-22(17-23)31(43)37-19-29-25-13-6-7-14-26(25)41-42-29/h3-18,20,30,39-40H,19H2,1-2H3,(H,37,43)(H,38,44)(H,41,42)/t20-,30-/m0/s1
InChIKeyUJFNBCSQFGDITG-WRGVRERRSA-N
MW724.55 g/mol
LogP7.28
Rot. Bonds12

About 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide

3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide (PubChem CID 89078915) has the molecular formula C33H31F2IN6O3 and a molecular weight of 724.55 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide
PubChem CID89078915
Molecular FormulaC33H31F2IN6O3
Molecular Weight724.55 g/mol
Exact Mass724.15
IUPAC Name3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(Nc2cccc(C(=O)NCc3[nH]nc4ccccc34)c2)c(NI)c1)c1ccccc1
InChIInChI=1S/C33H31F2IN6O3/c1-20(38-32(44)33(2,34)35)30(21-9-4-3-5-10-21)45-24-15-16-27(28(18-24)40-36)39-23-12-8-11-22(17-23)31(43)37-19-29-25-13-6-7-14-26(25)41-42-29/h3-18,20,30,39-40H,19H2,1-2H3,(H,37,43)(H,38,44)(H,41,42)/t20-,30-/m0/s1
InChIKeyUJFNBCSQFGDITG-WRGVRERRSA-N
XLogP7.28
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.55
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide?
The IUPAC name of 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide (CID 89078915) is 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(Nc2cccc(C(=O)NCc3[nH]nc4ccccc34)c2)c(NI)c1)c1ccccc1.
What is the InChIKey of 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide?
The InChIKey is UJFNBCSQFGDITG-WRGVRERRSA-N. The full InChI is InChI=1S/C33H31F2IN6O3/c1-20(38-32(44)33(2,34)35)30(21-9-4-3-5-10-21)45-24-15-16-27(28(18-24)40-36)39-23-12-8-11-22(17-23)31(43)37-19-29-25-13-6-7-14-26(25)41-42-29/h3-18,20,30,39-40H,19H2,1-2H3,(H,37,43)(H,38,44)(H,41,42)/t20-,30-/m0/s1.
What are the key properties of 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide?
3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide has a molecular weight of 724.55 g/mol, XLogP of 7.28, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]-2-(iodoamino)anilino]-N-(2H-indazol-3-ylmethyl)benzamide is sourced from PubChem (CID 89078915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).