(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

C34H37F4N5O4 — CID 70943165

IUPAC(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC[C@](O)(CC(C)(C)c2cc(F)ccc2CO)C(F)(F)F)c2cnn(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2c1
InChIInChI=1S/C34H37F4N5O4/c1-20-12-27(40-19-33(47,34(36,37)38)18-32(2,3)26-15-23(35)10-9-22(26)17-44)25-16-41-43(29(25)13-20)24-7-4-6-21(14-24)31(46)42-11-5-8-28(42)30(39)45/h4,6-7,9-10,12-16,28,40,44,47H,5,8,11,17-19H2,1-3H3,(H2,39,45)/t28-,33-/m1/s1
InChIKeyFNYWBAFUILUEPE-LHXZUMEBSA-N
MW655.69 g/mol
LogP5.13
Rot. Bonds10

About (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 70943165) has the molecular formula C34H37F4N5O4 and a molecular weight of 655.69 g/mol. Its IUPAC name is (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID70943165
Molecular FormulaC34H37F4N5O4
Molecular Weight655.69 g/mol
Exact Mass655.28
IUPAC Name(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC[C@](O)(CC(C)(C)c2cc(F)ccc2CO)C(F)(F)F)c2cnn(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2c1
InChIInChI=1S/C34H37F4N5O4/c1-20-12-27(40-19-33(47,34(36,37)38)18-32(2,3)26-15-23(35)10-9-22(26)17-44)25-16-41-43(29(25)13-20)24-7-4-6-21(14-24)31(46)42-11-5-8-28(42)30(39)45/h4,6-7,9-10,12-16,28,40,44,47H,5,8,11,17-19H2,1-3H3,(H2,39,45)/t28-,33-/m1/s1
InChIKeyFNYWBAFUILUEPE-LHXZUMEBSA-N
XLogP5.13
TPSA133.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (CID 70943165) is (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is Cc1cc(NC[C@](O)(CC(C)(C)c2cc(F)ccc2CO)C(F)(F)F)c2cnn(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2c1.
What is the InChIKey of (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is FNYWBAFUILUEPE-LHXZUMEBSA-N. The full InChI is InChI=1S/C34H37F4N5O4/c1-20-12-27(40-19-33(47,34(36,37)38)18-32(2,3)26-15-23(35)10-9-22(26)17-44)25-16-41-43(29(25)13-20)24-7-4-6-21(14-24)31(46)42-11-5-8-28(42)30(39)45/h4,6-7,9-10,12-16,28,40,44,47H,5,8,11,17-19H2,1-3H3,(H2,39,45)/t28-,33-/m1/s1.
What are the key properties of (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 655.69 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70943165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).