tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

C32H36F3N5O4 — CID 91284288

IUPACtert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Nc3cccc4c3CC(O)CC4)ncn2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H36F3N5O4/c1-18-8-13-27(40(18)30(43)44-31(2,3)4)29(42)39-26-14-20(32(33,34)35)10-12-22(26)25-16-28(37-17-36-25)38-24-7-5-6-19-9-11-21(41)15-23(19)24/h5-7,10,12,14,16-18,21,27,41H,8-9,11,13,15H2,1-4H3,(H,39,42)(H,36,37,38)/t18?,21?,27-/m0/s1
InChIKeyLOIANQGVYZARJT-LCGZVINYSA-N
MW611.67 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 91284288) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID91284288
Molecular FormulaC32H36F3N5O4
Molecular Weight611.67 g/mol
Exact Mass611.27
IUPAC Nametert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Nc3cccc4c3CC(O)CC4)ncn2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H36F3N5O4/c1-18-8-13-27(40(18)30(43)44-31(2,3)4)29(42)39-26-14-20(32(33,34)35)10-12-22(26)25-16-28(37-17-36-25)38-24-7-5-6-19-9-11-21(41)15-23(19)24/h5-7,10,12,14,16-18,21,27,41H,8-9,11,13,15H2,1-4H3,(H,39,42)(H,36,37,38)/t18?,21?,27-/m0/s1
InChIKeyLOIANQGVYZARJT-LCGZVINYSA-N
XLogP6.48
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 91284288) is tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is CC1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Nc3cccc4c3CC(O)CC4)ncn2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is LOIANQGVYZARJT-LCGZVINYSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-18-8-13-27(40(18)30(43)44-31(2,3)4)29(42)39-26-14-20(32(33,34)35)10-12-22(26)25-16-28(37-17-36-25)38-24-7-5-6-19-9-11-21(41)15-23(19)24/h5-7,10,12,14,16-18,21,27,41H,8-9,11,13,15H2,1-4H3,(H,39,42)(H,36,37,38)/t18?,21?,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 611.67 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91284288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).