N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide

C22H20F2N6O2 — CID 130341077

IUPACN-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2nn(Cc3ccccc3F)cc2F)[C@H]2CC2(C)c2nccnc21
InChIInChI=1S/C22H20F2N6O2/c1-22-9-13(22)16(21(32)29(2)19-18(22)25-7-8-26-19)27-20(31)17-15(24)11-30(28-17)10-12-5-3-4-6-14(12)23/h3-8,11,13,16H,9-10H2,1-2H3,(H,27,31)/t13-,16?,22?/m1/s1
InChIKeyHORLLWJNZQMUIL-HBBRBTLGSA-N
MW438.44 g/mol
LogP2.05
Rot. Bonds4

About N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide

N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 130341077) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID130341077
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC NameN-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2nn(Cc3ccccc3F)cc2F)[C@H]2CC2(C)c2nccnc21
InChIInChI=1S/C22H20F2N6O2/c1-22-9-13(22)16(21(32)29(2)19-18(22)25-7-8-26-19)27-20(31)17-15(24)11-30(28-17)10-12-5-3-4-6-14(12)23/h3-8,11,13,16H,9-10H2,1-2H3,(H,27,31)/t13-,16?,22?/m1/s1
InChIKeyHORLLWJNZQMUIL-HBBRBTLGSA-N
XLogP2.05
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
CID 130317358
(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid
CID 162246280
4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(5S,7R)-9-methyl-8-oxo-5-prop-2-ynyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide
CID 134417658
3-fluoro-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 154865863
N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 170034759
N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 139368071
1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
CID 130314162
N-[(3S)-7-fluoro-8-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952410
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
1-[(2-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 172850572
1-[(2-fluorophenyl)methyl]-N-(5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 175079207
N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952007

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 130341077) is N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is CN1C(=O)C(NC(=O)c2nn(Cc3ccccc3F)cc2F)[C@H]2CC2(C)c2nccnc21.
What is the InChIKey of N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is HORLLWJNZQMUIL-HBBRBTLGSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-22-9-13(22)16(21(32)29(2)19-18(22)25-7-8-26-19)27-20(31)17-15(24)11-30(28-17)10-12-5-3-4-6-14(12)23/h3-8,11,13,16H,9-10H2,1-2H3,(H,27,31)/t13-,16?,22?/m1/s1.
What are the key properties of N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-4-fluoro-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 130341077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).