(2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C25H29F5N4O4S — CID 156892582

IUPAC(2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCC3(COC3)C2)c2cccnc2)C1
InChIInChI=1S/C25H29F5N4O4S/c1-37-19-11-21(32-13-19)23(35)34(18-4-6-20(7-5-18)39(26,27,28,29)30)22(17-3-2-9-31-12-17)24(36)33-10-8-25(14-33)15-38-16-25/h2-7,9,12,19,21-22,32H,8,10-11,13-16H2,1H3/t19-,21-,22?/m1/s1
InChIKeyPQIAHTNPCFRYLO-ZJBPFHOOSA-N
MW576.59 g/mol
LogP4.44
Rot. Bonds7

About (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156892582) has the molecular formula C25H29F5N4O4S and a molecular weight of 576.59 g/mol. Its IUPAC name is (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID156892582
Molecular FormulaC25H29F5N4O4S
Molecular Weight576.59 g/mol
Exact Mass576.18
IUPAC Name(2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCC3(COC3)C2)c2cccnc2)C1
InChIInChI=1S/C25H29F5N4O4S/c1-37-19-11-21(32-13-19)23(35)34(18-4-6-20(7-5-18)39(26,27,28,29)30)22(17-3-2-9-31-12-17)24(36)33-10-8-25(14-33)15-38-16-25/h2-7,9,12,19,21-22,32H,8,10-11,13-16H2,1H3/t19-,21-,22?/m1/s1
InChIKeyPQIAHTNPCFRYLO-ZJBPFHOOSA-N
XLogP4.44
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156892582) is (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCC3(COC3)C2)c2cccnc2)C1.
What is the InChIKey of (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PQIAHTNPCFRYLO-ZJBPFHOOSA-N. The full InChI is InChI=1S/C25H29F5N4O4S/c1-37-19-11-21(32-13-19)23(35)34(18-4-6-20(7-5-18)39(26,27,28,29)30)22(17-3-2-9-31-12-17)24(36)33-10-8-25(14-33)15-38-16-25/h2-7,9,12,19,21-22,32H,8,10-11,13-16H2,1H3/t19-,21-,22?/m1/s1.
What are the key properties of (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 576.59 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-methoxy-N-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156892582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).