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

C20H22F5N5O2 — CID 155341352

IUPAC(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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@H](CO)C3
InChIInChI=1S/C20H22F5N5O2/c1-10-6-14-12(17-20(24,25)4-2-11(9-31)7-30(17)28-14)8-29(10)19(32)27-13-3-5-26-16(15(13)21)18(22)23/h3,5,10-11,18,31H,2,4,6-9H2,1H3,(H,26,27,32)/t10-,11+/m1/s1
InChIKeyJPCKFCZUYCKQTG-MNOVXSKESA-N
MW459.42 g/mol
LogP3.83
Rot. Bonds3

About (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341352) has the molecular formula C20H22F5N5O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341352
Molecular FormulaC20H22F5N5O2
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Name(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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@H](CO)C3
InChIInChI=1S/C20H22F5N5O2/c1-10-6-14-12(17-20(24,25)4-2-11(9-31)7-30(17)28-14)8-29(10)19(32)27-13-3-5-26-16(15(13)21)18(22)23/h3,5,10-11,18,31H,2,4,6-9H2,1H3,(H,26,27,32)/t10-,11+/m1/s1
InChIKeyJPCKFCZUYCKQTG-MNOVXSKESA-N
XLogP3.83
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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]-14,14-difluoro-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]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341352) is (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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]-14,14-difluoro-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]-14,14-difluoro-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@H](CO)C3.
What is the InChIKey of (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is JPCKFCZUYCKQTG-MNOVXSKESA-N. The full InChI is InChI=1S/C20H22F5N5O2/c1-10-6-14-12(17-20(24,25)4-2-11(9-31)7-30(17)28-14)8-29(10)19(32)27-13-3-5-26-16(15(13)21)18(22)23/h3,5,10-11,18,31H,2,4,6-9H2,1H3,(H,26,27,32)/t10-,11+/m1/s1.
What are the key properties of (5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-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]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 3.83, 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]-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).