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

C31H43F3N4O3S — CID 172688552

IUPACtert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CNc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F
InChIInChI=1S/C31H43F3N4O3S/c1-28(2,3)41-27(39)38-20-30(33,34)18-24(38)19-36-26-17-23(9-10-25(26)32)31(14-11-21-7-8-21,22-12-15-35-16-13-22)37-42(40)29(4,5)6/h9-10,12-13,15-17,21,24,36-37H,7-8,11,14,18-20H2,1-6H3/t24-,31?,42-/m1/s1
InChIKeyBJBGSAMABMJCLP-CNHDWWNTSA-N
MW608.77 g/mol
LogP6.76
Rot. Bonds10

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

tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 172688552) has the molecular formula C31H43F3N4O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-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-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID172688552
Molecular FormulaC31H43F3N4O3S
Molecular Weight608.77 g/mol
Exact Mass608.30
IUPAC Nametert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CNc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F
InChIInChI=1S/C31H43F3N4O3S/c1-28(2,3)41-27(39)38-20-30(33,34)18-24(38)19-36-26-17-23(9-10-25(26)32)31(14-11-21-7-8-21,22-12-15-35-16-13-22)37-42(40)29(4,5)6/h9-10,12-13,15-17,21,24,36-37H,7-8,11,14,18-20H2,1-6H3/t24-,31?,42-/m1/s1
InChIKeyBJBGSAMABMJCLP-CNHDWWNTSA-N
XLogP6.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.76
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-fluoroanilino]methyl]-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-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 137359493
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
(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
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]formamide
CID 145286722
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574

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-fluoroanilino]methyl]-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-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 172688552) is tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-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-fluoroanilino]methyl]-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-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CNc1cc(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-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is BJBGSAMABMJCLP-CNHDWWNTSA-N. The full InChI is InChI=1S/C31H43F3N4O3S/c1-28(2,3)41-27(39)38-20-30(33,34)18-24(38)19-36-26-17-23(9-10-25(26)32)31(14-11-21-7-8-21,22-12-15-35-16-13-22)37-42(40)29(4,5)6/h9-10,12-13,15-17,21,24,36-37H,7-8,11,14,18-20H2,1-6H3/t24-,31?,42-/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-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 6.76, 10 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-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 172688552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).