1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C27H30F7N5O3S — CID 156893675

IUPAC1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C#N)C1
InChIInChI=1S/C27H30F7N5O3S/c1-26(18-4-3-13-36-15-18,25(41)37-19-9-11-27(28,29)12-10-19)39(24(40)23-14-21(42-2)16-38(23)17-35)20-5-7-22(8-6-20)43(30,31,32,33)34/h3-8,13,15,19,21,23H,9-12,14,16H2,1-2H3,(H,37,41)
InChIKeyJGOWULYDVDYLEX-UHFFFAOYSA-N
MW637.62 g/mol
LogP6.25
Rot. Bonds8

About 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156893675) has the molecular formula C27H30F7N5O3S and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID156893675
Molecular FormulaC27H30F7N5O3S
Molecular Weight637.62 g/mol
Exact Mass637.20
IUPAC Name1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C#N)C1
InChIInChI=1S/C27H30F7N5O3S/c1-26(18-4-3-13-36-15-18,25(41)37-19-9-11-27(28,29)12-10-19)39(24(40)23-14-21(42-2)16-38(23)17-35)20-5-7-22(8-6-20)43(30,31,32,33)34/h3-8,13,15,19,21,23H,9-12,14,16H2,1-2H3,(H,37,41)
InChIKeyJGOWULYDVDYLEX-UHFFFAOYSA-N
XLogP6.25
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156893675) is 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is COC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)N(C#N)C1.
What is the InChIKey of 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is JGOWULYDVDYLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N5O3S/c1-26(18-4-3-13-36-15-18,25(41)37-19-9-11-27(28,29)12-10-19)39(24(40)23-14-21(42-2)16-38(23)17-35)20-5-7-22(8-6-20)43(30,31,32,33)34/h3-8,13,15,19,21,23H,9-12,14,16H2,1-2H3,(H,37,41).
What are the key properties of 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 637.62 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156893675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).