(11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H18F5N5O2 — CID 155341335

IUPAC(11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC#C[C@]1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(C(F)F)c1F)C3
InChIInChI=1S/C20H18F5N5O2/c1-2-19(32)5-6-20(24,25)16-11-9-29(8-4-12(11)28-30(16)10-19)18(31)27-13-3-7-26-15(14(13)21)17(22)23/h1,3,7,17,32H,4-6,8-10H2,(H,26,27,31)/t19-/m0/s1
InChIKeyFQVHVOAWZOSLRS-IBGZPJMESA-N
MW455.39 g/mol
LogP3.19
Rot. Bonds2

About (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341335) has the molecular formula C20H18F5N5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341335
Molecular FormulaC20H18F5N5O2
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name(11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC#C[C@]1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(C(F)F)c1F)C3
InChIInChI=1S/C20H18F5N5O2/c1-2-19(32)5-6-20(24,25)16-11-9-29(8-4-12(11)28-30(16)10-19)18(31)27-13-3-7-26-15(14(13)21)17(22)23/h1,3,7,17,32H,4-6,8-10H2,(H,26,27,31)/t19-/m0/s1
InChIKeyFQVHVOAWZOSLRS-IBGZPJMESA-N
XLogP3.19
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341335) is (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C#C[C@]1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(C(F)F)c1F)C3.
What is the InChIKey of (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is FQVHVOAWZOSLRS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18F5N5O2/c1-2-19(32)5-6-20(24,25)16-11-9-29(8-4-12(11)28-30(16)10-19)18(31)27-13-3-7-26-15(14(13)21)17(22)23/h1,3,7,17,32H,4-6,8-10H2,(H,26,27,31)/t19-/m0/s1.
What are the key properties of (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 455.39 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 (11R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11-ethynyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).