(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H18F5N5O2 — CID 155341361

IUPAC(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)C[C@@H](O)CC3
InChIInChI=1S/C18H18F5N5O2/c19-13-12(1-4-24-14(13)16(20)21)25-17(30)27-5-3-11-10(8-27)15-18(22,23)7-9(29)2-6-28(15)26-11/h1,4,9,16,29H,2-3,5-8H2,(H,24,25,30)/t9-/m0/s1
InChIKeyLNAITGKKQYZOEZ-VIFPVBQESA-N
MW431.37 g/mol
LogP3.19
Rot. Bonds2

About (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341361) has the molecular formula C18H18F5N5O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341361
Molecular FormulaC18H18F5N5O2
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)C[C@@H](O)CC3
InChIInChI=1S/C18H18F5N5O2/c19-13-12(1-4-24-14(13)16(20)21)25-17(30)27-5-3-11-10(8-27)15-18(22,23)7-9(29)2-6-28(15)26-11/h1,4,9,16,29H,2-3,5-8H2,(H,24,25,30)/t9-/m0/s1
InChIKeyLNAITGKKQYZOEZ-VIFPVBQESA-N
XLogP3.19
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341361) is (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is O=C(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)C[C@@H](O)CC3.
What is the InChIKey of (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is LNAITGKKQYZOEZ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18F5N5O2/c19-13-12(1-4-24-14(13)16(20)21)25-17(30)27-5-3-11-10(8-27)15-18(22,23)7-9(29)2-6-28(15)26-11/h1,4,9,16,29H,2-3,5-8H2,(H,24,25,30)/t9-/m0/s1.
What are the key properties of (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).