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

C31H32F3N7O3 — CID 168935205

IUPAC4-[(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
SMILESC[C@@H]1CCn2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/[C@@H](O)CCCCC(=O)N1
InChIInChI=1S/C31H32F3N7O3/c1-18-13-15-41-28-21(10-11-23(42)4-2-3-5-25(43)38-18)17-37-29(35)26(28)27(40-41)19-6-8-20(9-7-19)30(44)39-24-16-22(12-14-36-24)31(32,33)34/h6-12,14,16-18,23,42H,2-5,13,15H2,1H3,(H2,35,37)(H,38,43)(H,36,39,44)/b11-10+/t18-,23+/m1/s1
InChIKeyCMNINXHMZWIUED-XMXXGRDMSA-N
MW607.64 g/mol
LogP5.19
Rot. Bonds3

About 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

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 (PubChem CID 168935205) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID168935205
Molecular FormulaC31H32F3N7O3
Molecular Weight607.64 g/mol
Exact Mass607.25
IUPAC Name4-[(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
SMILESC[C@@H]1CCn2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/[C@@H](O)CCCCC(=O)N1
InChIInChI=1S/C31H32F3N7O3/c1-18-13-15-41-28-21(10-11-23(42)4-2-3-5-25(43)38-18)17-37-29(35)26(28)27(40-41)19-6-8-20(9-7-19)30(44)39-24-16-22(12-14-36-24)31(32,33)34/h6-12,14,16-18,23,42H,2-5,13,15H2,1H3,(H2,35,37)(H,38,43)(H,36,39,44)/b11-10+/t18-,23+/m1/s1
InChIKeyCMNINXHMZWIUED-XMXXGRDMSA-N
XLogP5.19
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[(2R,6R,12R)-18-amino-12-hydroxy-8-oxo-1,7,17,21-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 174082922
4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-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 174082953
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-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90304200
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
N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide
CID 171800151
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
4-[4-amino-1-(1-morpholin-4-ylpropan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 164518839
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862
4-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802
4-[(2R,6R,14E)-19-amino-11-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 171800395
4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCn2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/[C@@H](O)CCCCC(=O)N1.
What is the InChIKey of 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?
The InChIKey is CMNINXHMZWIUED-XMXXGRDMSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-18-13-15-41-28-21(10-11-23(42)4-2-3-5-25(43)38-18)17-37-29(35)26(28)27(40-41)19-6-8-20(9-7-19)30(44)39-24-16-22(12-14-36-24)31(32,33)34/h6-12,14,16-18,23,42H,2-5,13,15H2,1H3,(H2,35,37)(H,38,43)(H,36,39,44)/b11-10+/t18-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.64 g/mol, XLogP of 5.19, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168935205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).