(11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H26F2N6O2 — CID 156516589

IUPAC(11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC[C@H](O)[C@@H]1CN(C)Cc2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1F)C3
InChIInChI=1S/C22H26F2N6O2/c1-3-20(31)13-9-28(2)12-19-15-11-29(7-6-17(15)27-30(19)10-13)22(32)26-18-5-4-16(23)14(8-25)21(18)24/h4-5,13,20,31H,3,6-7,9-12H2,1-2H3,(H,26,32)/t13-,20+/m1/s1
InChIKeyOJUTWVBACZASTB-XCLFUZPHSA-N
MW444.49 g/mol
LogP2.46
Rot. Bonds3

About (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 156516589) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID156516589
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name(11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC[C@H](O)[C@@H]1CN(C)Cc2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1F)C3
InChIInChI=1S/C22H26F2N6O2/c1-3-20(31)13-9-28(2)12-19-15-11-29(7-6-17(15)27-30(19)10-13)22(32)26-18-5-4-16(23)14(8-25)21(18)24/h4-5,13,20,31H,3,6-7,9-12H2,1-2H3,(H,26,32)/t13-,20+/m1/s1
InChIKeyOJUTWVBACZASTB-XCLFUZPHSA-N
XLogP2.46
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[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-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 156516589) is (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC[C@H](O)[C@@H]1CN(C)Cc2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1F)C3.
What is the InChIKey of (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is OJUTWVBACZASTB-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-3-20(31)13-9-28(2)12-19-15-11-29(7-6-17(15)27-30(19)10-13)22(32)26-18-5-4-16(23)14(8-25)21(18)24/h4-5,13,20,31H,3,6-7,9-12H2,1-2H3,(H,26,32)/t13-,20+/m1/s1.
What are the key properties of (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-(3-cyano-2,4-difluorophenyl)-11-[(1S)-1-hydroxypropyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 156516589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).