4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C31H33F3N8O2 — CID 168934322

IUPAC4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc2c1NCCC(C)NC(=O)[C@@H]1CCN1CC/C=C/2
InChIInChI=1S/C31H33F3N8O2/c1-18-9-12-38-27-21(4-2-3-14-42-15-11-23(42)30(44)40-18)17-39-28(36)25(27)26(35)19-5-7-20(8-6-19)29(43)41-24-16-22(10-13-37-24)31(32,33)34/h2,4-8,10,13,16-18,23,35,38H,3,9,11-12,14-15H2,1H3,(H2,36,39)(H,40,44)(H,37,41,43)/b4-2+,35-26+/t18?,23-/m0/s1
InChIKeySBMOIMMLRZPFPA-CYSAXRDQSA-N
MW606.65 g/mol
LogP4.54
Rot. Bonds4

About 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934322) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934322
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc2c1NCCC(C)NC(=O)[C@@H]1CCN1CC/C=C/2
InChIInChI=1S/C31H33F3N8O2/c1-18-9-12-38-27-21(4-2-3-14-42-15-11-23(42)30(44)40-18)17-39-28(36)25(27)26(35)19-5-7-20(8-6-19)29(43)41-24-16-22(10-13-37-24)31(32,33)34/h2,4-8,10,13,16-18,23,35,38H,3,9,11-12,14-15H2,1H3,(H2,36,39)(H,40,44)(H,37,41,43)/b4-2+,35-26+/t18?,23-/m0/s1
InChIKeySBMOIMMLRZPFPA-CYSAXRDQSA-N
XLogP4.54
TPSA149.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[2-amino-5-chloro-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510191
4-[2,4-diamino-5-[(E)-7-(cyclohexylamino)-7-oxohept-1-enyl]pyridine-3-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
CID 168934363
4-[3-amino-6-chloro-1-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]pyrazin-1-ium-2-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123407793
4-[(2R,6R,10R,13E)-18-amino-10-methyl-7-oxo-11-oxa-1,8,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168935095
4-[(2E,4S,11R)-18-amino-4-hydroxy-11-methyl-9-oxo-10,14,15,19-tetrazatricyclo[12.6.1.017,21]henicosa-1(20),2,15,17(21),18-pentaen-16-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168935205
4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144870284
4-[(2R,6R,13Z)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 168934290
4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146311194
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90316437
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 145011001
4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 171800189

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934322) is 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)c1c(N)ncc2c1NCCC(C)NC(=O)[C@@H]1CCN1CC/C=C/2.
What is the InChIKey of 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SBMOIMMLRZPFPA-CYSAXRDQSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-18-9-12-38-27-21(4-2-3-14-42-15-11-23(42)30(44)40-18)17-39-28(36)25(27)26(35)19-5-7-20(8-6-19)29(43)41-24-16-22(10-13-37-24)31(32,33)34/h2,4-8,10,13,16-18,23,35,38H,3,9,11-12,14-15H2,1H3,(H2,36,39)(H,40,44)(H,37,41,43)/b4-2+,35-26+/t18?,23-/m0/s1.
What are the key properties of 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 606.65 g/mol, XLogP of 4.54, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,9S)-18-amino-12-methyl-10-oxo-6,11,15,19-tetrazatricyclo[14.4.0.06,9]icosa-1(20),2,16,18-tetraene-17-carboximidoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).