5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide

C26H25F8N5O3S — CID 156892693

IUPAC5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide
SMILESN#CN1CC2CC1(C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1)CO2
InChIInChI=1S/C26H25F8N5O3S/c27-17-9-16(11-36-12-17)22(23(40)37-18-5-7-26(28,29)8-6-18)39(19-1-3-21(4-2-19)43(30,31,32,33)34)24(41)25-10-20(42-14-25)13-38(25)15-35/h1-4,9,11-12,18,20,22H,5-8,10,13-14H2,(H,37,40)
InChIKeyXMFKZMLPGPSIKI-UHFFFAOYSA-N
MW639.57 g/mol
LogP5.97
Rot. Bonds7

About 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide

5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide (PubChem CID 156892693) has the molecular formula C26H25F8N5O3S and a molecular weight of 639.57 g/mol. Its IUPAC name is 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide
PubChem CID156892693
Molecular FormulaC26H25F8N5O3S
Molecular Weight639.57 g/mol
Exact Mass639.16
IUPAC Name5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide
SMILESN#CN1CC2CC1(C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1)CO2
InChIInChI=1S/C26H25F8N5O3S/c27-17-9-16(11-36-12-17)22(23(40)37-18-5-7-26(28,29)8-6-18)39(19-1-3-21(4-2-19)43(30,31,32,33)34)24(41)25-10-20(42-14-25)13-38(25)15-35/h1-4,9,11-12,18,20,22H,5-8,10,13-14H2,(H,37,40)
InChIKeyXMFKZMLPGPSIKI-UHFFFAOYSA-N
XLogP5.97
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 55.97
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 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
The IUPAC name of 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide (CID 156892693) is 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
The canonical SMILES for 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide is N#CN1CC2CC1(C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1)CO2.
What is the InChIKey of 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
The InChIKey is XMFKZMLPGPSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F8N5O3S/c27-17-9-16(11-36-12-17)22(23(40)37-18-5-7-26(28,29)8-6-18)39(19-1-3-21(4-2-19)43(30,31,32,33)34)24(41)25-10-20(42-14-25)13-38(25)15-35/h1-4,9,11-12,18,20,22H,5-8,10,13-14H2,(H,37,40).
What are the key properties of 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide?
5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide has a molecular weight of 639.57 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane-4-carboxamide is sourced from PubChem (CID 156892693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).