(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

C27H37FN4O3S — CID 167135959

IUPAC(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3ccncc3)ccc2F)C1
InChIInChI=1S/C27H37FN4O3S/c1-26(2,3)36(34)32-27(12-9-18-5-6-18,19-10-13-29-14-11-19)20-7-8-22(28)23(15-20)31-25(33)24-16-21(35-4)17-30-24/h7-8,10-11,13-15,18,21,24,30,32H,5-6,9,12,16-17H2,1-4H3,(H,31,33)/t21-,24-,27?,36?/m1/s1
InChIKeySLMFLARZJVDUMD-GCXJJSMZSA-N
MW516.68 g/mol
LogP4.02
Rot. Bonds10

About (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 167135959) has the molecular formula C27H37FN4O3S and a molecular weight of 516.68 g/mol. Its IUPAC name is (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID167135959
Molecular FormulaC27H37FN4O3S
Molecular Weight516.68 g/mol
Exact Mass516.26
IUPAC Name(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3ccncc3)ccc2F)C1
InChIInChI=1S/C27H37FN4O3S/c1-26(2,3)36(34)32-27(12-9-18-5-6-18,19-10-13-29-14-11-19)20-7-8-22(28)23(15-20)31-25(33)24-16-21(35-4)17-30-24/h7-8,10-11,13-15,18,21,24,30,32H,5-6,9,12,16-17H2,1-4H3,(H,31,33)/t21-,24-,27?,36?/m1/s1
InChIKeySLMFLARZJVDUMD-GCXJJSMZSA-N
XLogP4.02
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

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
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
(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-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520
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
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
N-(2,5-difluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214007
(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155284235
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)-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)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(ethylamino)-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359318

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide (CID 167135959) is (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1CN[C@@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3ccncc3)ccc2F)C1.
What is the InChIKey of (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is SLMFLARZJVDUMD-GCXJJSMZSA-N. The full InChI is InChI=1S/C27H37FN4O3S/c1-26(2,3)36(34)32-27(12-9-18-5-6-18,19-10-13-29-14-11-19)20-7-8-22(28)23(15-20)31-25(33)24-16-21(35-4)17-30-24/h7-8,10-11,13-15,18,21,24,30,32H,5-6,9,12,16-17H2,1-4H3,(H,31,33)/t21-,24-,27?,36?/m1/s1.
What are the key properties of (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167135959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).