(4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide

C26H26F7N5O3S — CID 156892699

IUPAC(4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide
SMILESN#CN1CC2C[C@@]1(C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1)CO2
InChIInChI=1S/C26H26F7N5O3S/c27-26(28)9-7-18(8-10-26)36-23(39)22(17-2-1-11-35-13-17)38(19-3-5-21(6-4-19)42(29,30,31,32)33)24(40)25-12-20(41-15-25)14-37(25)16-34/h1-6,11,13,18,20,22H,7-10,12,14-15H2,(H,36,39)/t20?,22?,25-/m0/s1
InChIKeyWKIKXBQEHMSRDS-YNJPUODISA-N
MW621.58 g/mol
LogP5.83
Rot. Bonds7

About (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide

(4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide (PubChem CID 156892699) has the molecular formula C26H26F7N5O3S and a molecular weight of 621.58 g/mol. Its IUPAC name is (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide.

Molecular Properties

Compound Name(4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide
PubChem CID156892699
Molecular FormulaC26H26F7N5O3S
Molecular Weight621.58 g/mol
Exact Mass621.16
IUPAC Name(4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide
SMILESN#CN1CC2C[C@@]1(C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1)CO2
InChIInChI=1S/C26H26F7N5O3S/c27-26(28)9-7-18(8-10-26)36-23(39)22(17-2-1-11-35-13-17)38(19-3-5-21(6-4-19)42(29,30,31,32)33)24(40)25-12-20(41-15-25)14-37(25)16-34/h1-6,11,13,18,20,22H,7-10,12,14-15H2,(H,36,39)/t20?,22?,25-/m0/s1
InChIKeyWKIKXBQEHMSRDS-YNJPUODISA-N
XLogP5.83
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
The IUPAC name of (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide (CID 156892699) is (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide.
What is the SMILES notation for (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
The canonical SMILES for (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide is N#CN1CC2C[C@@]1(C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1)CO2.
What is the InChIKey of (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
The InChIKey is WKIKXBQEHMSRDS-YNJPUODISA-N. The full InChI is InChI=1S/C26H26F7N5O3S/c27-26(28)9-7-18(8-10-26)36-23(39)22(17-2-1-11-35-13-17)38(19-3-5-21(6-4-19)42(29,30,31,32)33)24(40)25-12-20(41-15-25)14-37(25)16-34/h1-6,11,13,18,20,22H,7-10,12,14-15H2,(H,36,39)/t20?,22?,25-/m0/s1.
What are the key properties of (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
(4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide has a molecular weight of 621.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide is sourced from PubChem (CID 156892699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).