(11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H20F3N5O2 — CID 155341538

IUPAC(11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@H](CO)C4)ccc1F
InChIInChI=1S/C20H20F3N5O2/c21-16-2-1-14(7-13(16)8-24)25-19(30)27-6-4-17-15(10-27)18-20(22,23)5-3-12(11-29)9-28(18)26-17/h1-2,7,12,29H,3-6,9-11H2,(H,25,30)/t12-/m0/s1
InChIKeyFNJJFEZEIJRCKM-LBPRGKRZSA-N
MW419.41 g/mol
LogP2.98
Rot. Bonds2

About (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341538) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341538
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@H](CO)C4)ccc1F
InChIInChI=1S/C20H20F3N5O2/c21-16-2-1-14(7-13(16)8-24)25-19(30)27-6-4-17-15(10-27)18-20(22,23)5-3-12(11-29)9-28(18)26-17/h1-2,7,12,29H,3-6,9-11H2,(H,25,30)/t12-/m0/s1
InChIKeyFNJJFEZEIJRCKM-LBPRGKRZSA-N
XLogP2.98
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341538) is (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@H](CO)C4)ccc1F.
What is the InChIKey of (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is FNJJFEZEIJRCKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-16-2-1-14(7-13(16)8-24)25-19(30)27-6-4-17-15(10-27)18-20(22,23)5-3-12(11-29)9-28(18)26-17/h1-2,7,12,29H,3-6,9-11H2,(H,25,30)/t12-/m0/s1.
What are the key properties of (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).