3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide

C50H51F4N9O6 — CID 91125252

IUPAC3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2C2(n3ncc4cc(O[C@H](c5ccccc5)[C@H](C)NC(=O)C(C)(F)F)ccc43)C=C(C(=O)NCCN3CCNC3=O)C=CC2)c1)c1ccccc1
InChIInChI=1S/C50H51F4N9O6/c1-31(59-45(65)48(3,51)52)42(33-12-7-5-8-13-33)68-38-17-19-40-36(26-38)29-57-62(40)50(21-11-16-35(28-50)44(64)55-22-24-61-25-23-56-47(61)67)63-41-20-18-39(27-37(41)30-58-63)69-43(34-14-9-6-10-15-34)32(2)60-46(66)49(4,53)54/h5-20,26-32,42-43H,21-25H2,1-4H3,(H,55,64)(H,56,67)(H,59,65)(H,60,66)/t31-,32-,42-,43-/m0/s1
InChIKeyMDOMEOAZEJUFDN-SUKBAPRLSA-N
MW950.01 g/mol
LogP7.17
Rot. Bonds18

About 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide

3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 91125252) has the molecular formula C50H51F4N9O6 and a molecular weight of 950.01 g/mol. Its IUPAC name is 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID91125252
Molecular FormulaC50H51F4N9O6
Molecular Weight950.01 g/mol
Exact Mass949.39
IUPAC Name3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2C2(n3ncc4cc(O[C@H](c5ccccc5)[C@H](C)NC(=O)C(C)(F)F)ccc43)C=C(C(=O)NCCN3CCNC3=O)C=CC2)c1)c1ccccc1
InChIInChI=1S/C50H51F4N9O6/c1-31(59-45(65)48(3,51)52)42(33-12-7-5-8-13-33)68-38-17-19-40-36(26-38)29-57-62(40)50(21-11-16-35(28-50)44(64)55-22-24-61-25-23-56-47(61)67)63-41-20-18-39(27-37(41)30-58-63)69-43(34-14-9-6-10-15-34)32(2)60-46(66)49(4,53)54/h5-20,26-32,42-43H,21-25H2,1-4H3,(H,55,64)(H,56,67)(H,59,65)(H,60,66)/t31-,32-,42-,43-/m0/s1
InChIKeyMDOMEOAZEJUFDN-SUKBAPRLSA-N
XLogP7.17
TPSA173.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.01
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 91125252) is 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2C2(n3ncc4cc(O[C@H](c5ccccc5)[C@H](C)NC(=O)C(C)(F)F)ccc43)C=C(C(=O)NCCN3CCNC3=O)C=CC2)c1)c1ccccc1.
What is the InChIKey of 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is MDOMEOAZEJUFDN-SUKBAPRLSA-N. The full InChI is InChI=1S/C50H51F4N9O6/c1-31(59-45(65)48(3,51)52)42(33-12-7-5-8-13-33)68-38-17-19-40-36(26-38)29-57-62(40)50(21-11-16-35(28-50)44(64)55-22-24-61-25-23-56-47(61)67)63-41-20-18-39(27-37(41)30-58-63)69-43(34-14-9-6-10-15-34)32(2)60-46(66)49(4,53)54/h5-20,26-32,42-43H,21-25H2,1-4H3,(H,55,64)(H,56,67)(H,59,65)(H,60,66)/t31-,32-,42-,43-/m0/s1.
What are the key properties of 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 950.01 g/mol, XLogP of 7.17, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 91125252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).