tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

C31H41F3N4O4S — CID 137359493

IUPACtert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F
InChIInChI=1S/C31H41F3N4O4S/c1-28(2,3)42-27(40)38-19-30(33,34)18-25(38)26(39)36-24-17-22(9-10-23(24)32)31(14-11-20-7-8-20,21-12-15-35-16-13-21)37-43(41)29(4,5)6/h9-10,12-13,15-17,20,25,37H,7-8,11,14,18-19H2,1-6H3,(H,36,39)/t25-,31?,43-/m1/s1
InChIKeyXLKZMAMAKXIHOX-AEQJRVQJSA-N
MW622.75 g/mol
LogP6.29
Rot. Bonds9

About tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 137359493) has the molecular formula C31H41F3N4O4S and a molecular weight of 622.75 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID137359493
Molecular FormulaC31H41F3N4O4S
Molecular Weight622.75 g/mol
Exact Mass622.28
IUPAC Nametert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F
InChIInChI=1S/C31H41F3N4O4S/c1-28(2,3)42-27(40)38-19-30(33,34)18-25(38)26(39)36-24-17-22(9-10-23(24)32)31(14-11-20-7-8-20,21-12-15-35-16-13-21)37-43(41)29(4,5)6/h9-10,12-13,15-17,20,25,37H,7-8,11,14,18-19H2,1-6H3,(H,36,39)/t25-,31?,43-/m1/s1
InChIKeyXLKZMAMAKXIHOX-AEQJRVQJSA-N
XLogP6.29
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 172688552
tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 137359517
sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 161414168
(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
CID 167135959
tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 175726168
sodium;(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methylpyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide;tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 160506578
(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
CID 137359555
[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
CID 170692413
butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 159360978
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 165061561
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359598
(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 166835409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 137359493) is tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F.
What is the InChIKey of tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is XLKZMAMAKXIHOX-AEQJRVQJSA-N. The full InChI is InChI=1S/C31H41F3N4O4S/c1-28(2,3)42-27(40)38-19-30(33,34)18-25(38)26(39)36-24-17-22(9-10-23(24)32)31(14-11-20-7-8-20,21-12-15-35-16-13-21)37-43(41)29(4,5)6/h9-10,12-13,15-17,20,25,37H,7-8,11,14,18-19H2,1-6H3,(H,36,39)/t25-,31?,43-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 622.75 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 137359493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).