1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C32H32F7N5O3S — CID 156892652

IUPAC1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESN#CN1CC(OCc2ccccc2)CC1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1
InChIInChI=1S/C32H32F7N5O3S/c33-32(34)14-12-24(13-15-32)42-30(45)29(23-7-4-16-41-18-23)44(25-8-10-27(11-9-25)48(35,36,37,38)39)31(46)28-17-26(19-43(28)21-40)47-20-22-5-2-1-3-6-22/h1-11,16,18,24,26,28-29H,12-15,17,19-20H2,(H,42,45)
InChIKeyHXLUNSZZHDKPAF-UHFFFAOYSA-N
MW699.69 g/mol
LogP7.65
Rot. Bonds10

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 156892652) has the molecular formula C32H32F7N5O3S and a molecular weight of 699.69 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID156892652
Molecular FormulaC32H32F7N5O3S
Molecular Weight699.69 g/mol
Exact Mass699.21
IUPAC Name1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESN#CN1CC(OCc2ccccc2)CC1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1
InChIInChI=1S/C32H32F7N5O3S/c33-32(34)14-12-24(13-15-32)42-30(45)29(23-7-4-16-41-18-23)44(25-8-10-27(11-9-25)48(35,36,37,38)39)31(46)28-17-26(19-43(28)21-40)47-20-22-5-2-1-3-6-22/h1-11,16,18,24,26,28-29H,12-15,17,19-20H2,(H,42,45)
InChIKeyHXLUNSZZHDKPAF-UHFFFAOYSA-N
XLogP7.65
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 57.65
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-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 156892652) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide is N#CN1CC(OCc2ccccc2)CC1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.
What is the InChIKey of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is HXLUNSZZHDKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7N5O3S/c33-32(34)14-12-24(13-15-32)42-30(45)29(23-7-4-16-41-18-23)44(25-8-10-27(11-9-25)48(35,36,37,38)39)31(46)28-17-26(19-43(28)21-40)47-20-22-5-2-1-3-6-22/h1-11,16,18,24,26,28-29H,12-15,17,19-20H2,(H,42,45).
What are the key properties of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 699.69 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156892652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).