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

C32H32F3N7O3 — CID 174082922

IUPAC4-[(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
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCC[C@@H](O)C=C2
InChIInChI=1S/C32H32F3N7O3/c33-32(34,35)21-13-14-37-25(15-21)40-31(45)19-9-7-18(8-10-19)28-27-29-20(17-38-30(27)36)11-12-24(43)5-2-6-26(44)39-22-3-1-4-23(16-22)42(29)41-28/h7-15,17,22-24,43H,1-6,16H2,(H2,36,38)(H,39,44)(H,37,40,45)/t22-,23-,24-/m1/s1
InChIKeyVHDLHBPELOXPOT-WXFUMESZSA-N
MW619.65 g/mol
LogP5.50
Rot. Bonds3

About 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

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 (PubChem CID 174082922) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID174082922
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC Name4-[(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
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCC[C@@H](O)C=C2
InChIInChI=1S/C32H32F3N7O3/c33-32(34,35)21-13-14-37-25(15-21)40-31(45)19-9-7-18(8-10-19)28-27-29-20(17-38-30(27)36)11-12-24(43)5-2-6-26(44)39-22-3-1-4-23(16-22)42(29)41-28/h7-15,17,22-24,43H,1-6,16H2,(H2,36,38)(H,39,44)(H,37,40,45)/t22-,23-,24-/m1/s1
InChIKeyVHDLHBPELOXPOT-WXFUMESZSA-N
XLogP5.50
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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-[(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
N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide
CID 171800409
4-[(2R,6R,14E)-19-amino-11-[3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-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 171799909
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-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 171800063
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-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCC[C@@H](O)C=C2.
What is the InChIKey of 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?
The InChIKey is VHDLHBPELOXPOT-WXFUMESZSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c33-32(34,35)21-13-14-37-25(15-21)40-31(45)19-9-7-18(8-10-19)28-27-29-20(17-38-30(27)36)11-12-24(43)5-2-6-26(44)39-22-3-1-4-23(16-22)42(29)41-28/h7-15,17,22-24,43H,1-6,16H2,(H2,36,38)(H,39,44)(H,37,40,45)/t22-,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.65 g/mol, XLogP of 5.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174082922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).