tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate

C33H33F4N7O4 — CID 67086500

IUPACtert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2nc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cc4)cc3)cnc2N)C1
InChIInChI=1S/C33H33F4N7O4/c1-32(2,3)48-31(46)44-13-12-24(18-44)47-30-27(38)39-17-26(43-30)20-6-4-19(5-7-20)15-40-28-25(14-21(16-41-28)33(35,36)37)29(45)42-23-10-8-22(34)9-11-23/h4-11,14,16-17,24H,12-13,15,18H2,1-3H3,(H2,38,39)(H,40,41)(H,42,45)/t24-/m1/s1
InChIKeyZEVLMMIOFKFGSQ-XMMPIXPASA-N
MW667.66 g/mol
LogP6.53
Rot. Bonds8

About tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate (PubChem CID 67086500) has the molecular formula C33H33F4N7O4 and a molecular weight of 667.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate
PubChem CID67086500
Molecular FormulaC33H33F4N7O4
Molecular Weight667.66 g/mol
Exact Mass667.25
IUPAC Nametert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2nc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cc4)cc3)cnc2N)C1
InChIInChI=1S/C33H33F4N7O4/c1-32(2,3)48-31(46)44-13-12-24(18-44)47-30-27(38)39-17-26(43-30)20-6-4-19(5-7-20)15-40-28-25(14-21(16-41-28)33(35,36)37)29(45)42-23-10-8-22(34)9-11-23/h4-11,14,16-17,24H,12-13,15,18H2,1-3H3,(H2,38,39)(H,40,41)(H,42,45)/t24-/m1/s1
InChIKeyZEVLMMIOFKFGSQ-XMMPIXPASA-N
XLogP6.53
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate (CID 67086500) is tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2nc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cc4)cc3)cnc2N)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZEVLMMIOFKFGSQ-XMMPIXPASA-N. The full InChI is InChI=1S/C33H33F4N7O4/c1-32(2,3)48-31(46)44-13-12-24(18-44)47-30-27(38)39-17-26(43-30)20-6-4-19(5-7-20)15-40-28-25(14-21(16-41-28)33(35,36)37)29(45)42-23-10-8-22(34)9-11-23/h4-11,14,16-17,24H,12-13,15,18H2,1-3H3,(H2,38,39)(H,40,41)(H,42,45)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 667.66 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-amino-6-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67086500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).