(1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine

C23H23F4N3O5S — CID 90105939

IUPAC(1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C18H17F4NO3S.C5H6N2O2/c1-26-14-3-4-15(8-14)27(24,25)17-5-2-11(7-16(17)18(20,21)22)12-6-13(19)10-23-9-12;6-3-5(1-2-5)7-4(8)9/h2,5-7,9-10,14-15H,3-4,8H2,1H3;7H,1-2H2,(H,8,9)/t14-,15-;/m1./s1
InChIKeyHYPBNNXDUDHAQJ-CTHHTMFSSA-N
MW529.51 g/mol
LogP4.56
Rot. Bonds5

About (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine

(1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine (PubChem CID 90105939) has the molecular formula C23H23F4N3O5S and a molecular weight of 529.51 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine
PubChem CID90105939
Molecular FormulaC23H23F4N3O5S
Molecular Weight529.51 g/mol
Exact Mass529.13
IUPAC Name(1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C18H17F4NO3S.C5H6N2O2/c1-26-14-3-4-15(8-14)27(24,25)17-5-2-11(7-16(17)18(20,21)22)12-6-13(19)10-23-9-12;6-3-5(1-2-5)7-4(8)9/h2,5-7,9-10,14-15H,3-4,8H2,1H3;7H,1-2H2,(H,8,9)/t14-,15-;/m1./s1
InChIKeyHYPBNNXDUDHAQJ-CTHHTMFSSA-N
XLogP4.56
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine (CID 90105939) is (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine is CO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine?
The InChIKey is HYPBNNXDUDHAQJ-CTHHTMFSSA-N. The full InChI is InChI=1S/C18H17F4NO3S.C5H6N2O2/c1-26-14-3-4-15(8-14)27(24,25)17-5-2-11(7-16(17)18(20,21)22)12-6-13(19)10-23-9-12;6-3-5(1-2-5)7-4(8)9/h2,5-7,9-10,14-15H,3-4,8H2,1H3;7H,1-2H2,(H,8,9)/t14-,15-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine?
(1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine has a molecular weight of 529.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;3-fluoro-5-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 90105939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).