tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

C29H33FN4O3S — CID 58440317

IUPACtert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccc(Sc4ccccc4)cc3)ncc2C(N)=O)[C@@H](F)C1
InChIInChI=1S/C29H33FN4O3S/c1-29(2,3)37-28(36)34-14-13-25(24(30)18-34)33-26-16-20(32-17-23(26)27(31)35)15-19-9-11-22(12-10-19)38-21-7-5-4-6-8-21/h4-12,16-17,24-25H,13-15,18H2,1-3H3,(H2,31,35)(H,32,33)/t24-,25?/m0/s1
InChIKeyQFDPGRYNDXPJOI-SKCDSABHSA-N
MW536.67 g/mol
LogP5.68
Rot. Bonds7

About tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 58440317) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID58440317
Molecular FormulaC29H33FN4O3S
Molecular Weight536.67 g/mol
Exact Mass536.23
IUPAC Nametert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccc(Sc4ccccc4)cc3)ncc2C(N)=O)[C@@H](F)C1
InChIInChI=1S/C29H33FN4O3S/c1-29(2,3)37-28(36)34-14-13-25(24(30)18-34)33-26-16-20(32-17-23(26)27(31)35)15-19-9-11-22(12-10-19)38-21-7-5-4-6-8-21/h4-12,16-17,24-25H,13-15,18H2,1-3H3,(H2,31,35)(H,32,33)/t24-,25?/m0/s1
InChIKeyQFDPGRYNDXPJOI-SKCDSABHSA-N
XLogP5.68
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-carbamoyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-4-pyridinyl]amino]piperidine-1-carboxylate
CID 58440266
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
CID 137481778
4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 58439968
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155757107
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 157047571
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
benzyl 3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 170992869
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
CID 58440245
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (CID 58440317) is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccc(Sc4ccccc4)cc3)ncc2C(N)=O)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is QFDPGRYNDXPJOI-SKCDSABHSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-29(2,3)37-28(36)34-14-13-25(24(30)18-34)33-26-16-20(32-17-23(26)27(31)35)15-19-9-11-22(12-10-19)38-21-7-5-4-6-8-21/h4-12,16-17,24-25H,13-15,18H2,1-3H3,(H2,31,35)(H,32,33)/t24-,25?/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58440317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).