(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C23H23FN8O2 — CID 175801060

IUPAC(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2C(=O)N1C(=O)Nc1ccc(F)c(C#N)c1)CN(C)C[C@H](c1ccn[nH]1)C3
InChIInChI=1S/C23H23FN8O2/c1-13-7-19-21(20-12-30(2)10-15(11-31(20)29-19)18-5-6-26-28-18)22(33)32(13)23(34)27-16-3-4-17(24)14(8-16)9-25/h3-6,8,13,15H,7,10-12H2,1-2H3,(H,26,28)(H,27,34)/t13-,15+/m1/s1
InChIKeyMDTQMFHEUGQOCX-HIFRSBDPSA-N
MW462.49 g/mol
LogP2.47
Rot. Bonds2

About (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 175801060) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID175801060
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2C(=O)N1C(=O)Nc1ccc(F)c(C#N)c1)CN(C)C[C@H](c1ccn[nH]1)C3
InChIInChI=1S/C23H23FN8O2/c1-13-7-19-21(20-12-30(2)10-15(11-31(20)29-19)18-5-6-26-28-18)22(33)32(13)23(34)27-16-3-4-17(24)14(8-16)9-25/h3-6,8,13,15H,7,10-12H2,1-2H3,(H,26,28)(H,27,34)/t13-,15+/m1/s1
InChIKeyMDTQMFHEUGQOCX-HIFRSBDPSA-N
XLogP2.47
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 163201635
(5R,11R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342953
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164809947
N-(3-cyano-4-fluorophenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153499740
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342760
N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434629
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670743
N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145435003
7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 146590826

Frequently Asked Questions

What is the IUPAC name of (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 175801060) is (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2C(=O)N1C(=O)Nc1ccc(F)c(C#N)c1)CN(C)C[C@H](c1ccn[nH]1)C3.
What is the InChIKey of (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is MDTQMFHEUGQOCX-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-13-7-19-21(20-12-30(2)10-15(11-31(20)29-19)18-5-6-26-28-18)22(33)32(13)23(34)27-16-3-4-17(24)14(8-16)9-25/h3-6,8,13,15H,7,10-12H2,1-2H3,(H,26,28)(H,27,34)/t13-,15+/m1/s1.
What are the key properties of (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 175801060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).