(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H24F3N5O2 — CID 146625464

IUPAC(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(CC(F)F)CCC4)C[C@H]2C)ccc1F
InChIInChI=1S/C21H24F3N5O2/c1-12-8-14(4-5-16(12)22)25-21(31)28-10-15-17(9-13(28)2)26-29-7-3-6-27(11-18(23)24)20(30)19(15)29/h4-5,8,13,18H,3,6-7,9-11H2,1-2H3,(H,25,31)/t13-/m1/s1
InChIKeyCSZQHOJCPHDZCS-CYBMUJFWSA-N
MW435.45 g/mol
LogP3.42
Rot. Bonds3

About (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 146625464) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID146625464
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(CC(F)F)CCC4)C[C@H]2C)ccc1F
InChIInChI=1S/C21H24F3N5O2/c1-12-8-14(4-5-16(12)22)25-21(31)28-10-15-17(9-13(28)2)26-29-7-3-6-27(11-18(23)24)20(30)19(15)29/h4-5,8,13,18H,3,6-7,9-11H2,1-2H3,(H,25,31)/t13-/m1/s1
InChIKeyCSZQHOJCPHDZCS-CYBMUJFWSA-N
XLogP3.42
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

(5R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 141725214
CID 145434541
CID 145434541
(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(fluoromethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434653
N-(3-chloro-4-fluorophenyl)-11-(dimethylamino)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434867
CID 145434914
CID 145434914
(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434957
N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145434962
N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434969
CID 145434997
CID 145434997
N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide
CID 145435009
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435023
CID 145435024
CID 145435024

Frequently Asked Questions

What is the IUPAC name of (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 146625464) is (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(CC(F)F)CCC4)C[C@H]2C)ccc1F.
What is the InChIKey of (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is CSZQHOJCPHDZCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-12-8-14(4-5-16(12)22)25-21(31)28-10-15-17(9-13(28)2)26-29-7-3-6-27(11-18(23)24)20(30)19(15)29/h4-5,8,13,18H,3,6-7,9-11H2,1-2H3,(H,25,31)/t13-/m1/s1.
What are the key properties of (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 146625464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).