tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C28H32F8N4O5S — CID 156892659

IUPACtert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCOCC1)c1cncc(F)c1
InChIInChI=1S/C28H32F8N4O5S/c1-27(2,3)45-26(43)39-11-10-28(30,31)23(39)25(42)40(20-4-6-21(7-5-20)46(32,33,34,35)36)22(17-14-18(29)16-37-15-17)24(41)38-19-8-12-44-13-9-19/h4-7,14-16,19,22-23H,8-13H2,1-3H3,(H,38,41)
InChIKeyIORZWCWWDPLXOV-UHFFFAOYSA-N
MW688.64 g/mol
LogP6.89
Rot. Bonds7

About tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 156892659) has the molecular formula C28H32F8N4O5S and a molecular weight of 688.64 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID156892659
Molecular FormulaC28H32F8N4O5S
Molecular Weight688.64 g/mol
Exact Mass688.20
IUPAC Nametert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCOCC1)c1cncc(F)c1
InChIInChI=1S/C28H32F8N4O5S/c1-27(2,3)45-26(43)39-11-10-28(30,31)23(39)25(42)40(20-4-6-21(7-5-20)46(32,33,34,35)36)22(17-14-18(29)16-37-15-17)24(41)38-19-8-12-44-13-9-19/h4-7,14-16,19,22-23H,8-13H2,1-3H3,(H,38,41)
InChIKeyIORZWCWWDPLXOV-UHFFFAOYSA-N
XLogP6.89
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.64
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 156892659) is tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCOCC1)c1cncc(F)c1.
What is the InChIKey of tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IORZWCWWDPLXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F8N4O5S/c1-27(2,3)45-26(43)39-11-10-28(30,31)23(39)25(42)40(20-4-6-21(7-5-20)46(32,33,34,35)36)22(17-14-18(29)16-37-15-17)24(41)38-19-8-12-44-13-9-19/h4-7,14-16,19,22-23H,8-13H2,1-3H3,(H,38,41).
What are the key properties of tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 688.64 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-2-[[1-(5-fluoro-3-pyridinyl)-2-(oxan-4-ylamino)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156892659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).