(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H21F6N5O2 — CID 155352875

IUPAC(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@](F)(CO)C3
InChIInChI=1S/C20H21F6N5O2/c1-10-6-13-11(16-20(25,26)4-3-19(24,9-32)8-31(16)29-13)7-30(10)18(33)28-12-2-5-27-15(14(12)21)17(22)23/h2,5,10,17,32H,3-4,6-9H2,1H3,(H,27,28,33)/t10-,19+/m1/s1
InChIKeyYRCRGAKIOVMUSQ-DGIBIBHMSA-N
MW477.41 g/mol
LogP3.92
Rot. Bonds3

About (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155352875) has the molecular formula C20H21F6N5O2 and a molecular weight of 477.41 g/mol. Its IUPAC name is (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155352875
Molecular FormulaC20H21F6N5O2
Molecular Weight477.41 g/mol
Exact Mass477.16
IUPAC Name(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@](F)(CO)C3
InChIInChI=1S/C20H21F6N5O2/c1-10-6-13-11(16-20(25,26)4-3-19(24,9-32)8-31(16)29-13)7-30(10)18(33)28-12-2-5-27-15(14(12)21)17(22)23/h2,5,10,17,32H,3-4,6-9H2,1H3,(H,27,28,33)/t10-,19+/m1/s1
InChIKeyYRCRGAKIOVMUSQ-DGIBIBHMSA-N
XLogP3.92
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-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 (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155352875) is (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(C(F)F)c1F)C(F)(F)CC[C@@](F)(CO)C3.
What is the InChIKey of (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is YRCRGAKIOVMUSQ-DGIBIBHMSA-N. The full InChI is InChI=1S/C20H21F6N5O2/c1-10-6-13-11(16-20(25,26)4-3-19(24,9-32)8-31(16)29-13)7-30(10)18(33)28-12-2-5-27-15(14(12)21)17(22)23/h2,5,10,17,32H,3-4,6-9H2,1H3,(H,27,28,33)/t10-,19+/m1/s1.
What are the key properties of (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 477.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155352875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).