2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid

C29H25F3N4O5 — CID 176887788

IUPAC2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESC[C@H](Nc1cc(-n2nc(C#N)c3c2[C@@H](OC2C4CC2(C(=O)O)C4)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H25F3N4O5/c1-14(15-5-8-22-24(9-15)41-29(31,32)40-22)34-20-10-17(6-7-19(20)30)36-25-18(21(13-33)35-36)3-2-4-23(25)39-26-16-11-28(26,12-16)27(37)38/h5-10,14,16,23,26,34H,2-4,11-12H2,1H3,(H,37,38)/t14-,16?,23-,26?,28?/m0/s1
InChIKeyJPUIRFDEZSMQFB-FIRDQIHHSA-N
MW566.54 g/mol
LogP5.63
Rot. Bonds7

About 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid

2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 176887788) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID176887788
Molecular FormulaC29H25F3N4O5
Molecular Weight566.54 g/mol
Exact Mass566.18
IUPAC Name2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESC[C@H](Nc1cc(-n2nc(C#N)c3c2[C@@H](OC2C4CC2(C(=O)O)C4)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H25F3N4O5/c1-14(15-5-8-22-24(9-15)41-29(31,32)40-22)34-20-10-17(6-7-19(20)30)36-25-18(21(13-33)35-36)3-2-4-23(25)39-26-16-11-28(26,12-16)27(37)38/h5-10,14,16,23,26,34H,2-4,11-12H2,1H3,(H,37,38)/t14-,16?,23-,26?,28?/m0/s1
InChIKeyJPUIRFDEZSMQFB-FIRDQIHHSA-N
XLogP5.63
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 176887788) is 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid is C[C@H](Nc1cc(-n2nc(C#N)c3c2[C@@H](OC2C4CC2(C(=O)O)C4)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is JPUIRFDEZSMQFB-FIRDQIHHSA-N. The full InChI is InChI=1S/C29H25F3N4O5/c1-14(15-5-8-22-24(9-15)41-29(31,32)40-22)34-20-10-17(6-7-19(20)30)36-25-18(21(13-33)35-36)3-2-4-23(25)39-26-16-11-28(26,12-16)27(37)38/h5-10,14,16,23,26,34H,2-4,11-12H2,1H3,(H,37,38)/t14-,16?,23-,26?,28?/m0/s1.
What are the key properties of 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 566.54 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-3-cyano-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 176887788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).