(10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C33H33ClF3N9O5 — CID 171513657

About (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 171513657) has the molecular formula C33H33ClF3N9O5 and a molecular weight of 728.13 g/mol. Its IUPAC name is (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 171513657
• Molecular Formula: C33H33ClF3N9O5
• Molecular Weight: 728.13 g/mol
• Exact Mass: 727.22
• IUPAC Name: (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3Cl)C[C@@H]4C)C[C@H]2C)c1O
• InChI: InChI=1S/C33H33ClF3N9O5/c1-16-12-23(29(48)40-22-5-4-20(13-21(22)34)33(35,36)37)45-25(16)26(31(50)46-32(45)41-28(42-46)19-6-10-51-11-7-19)43-8-9-44(17(2)14-43)30(49)24-27(47)18(3)38-15-39-24/h4-6,13,15-17,23,47H,7-12,14H2,1-3H3,(H,40,48)/t16-,17+,23+/m0/s1
• InChIKey: GRVUQTYUFUQCDB-YGKZAACZSA-N
• XLogP: 4.21
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.13
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 171513657) is (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is Cc1ncnc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3Cl)C[C@@H]4C)C[C@H]2C)c1O.

What is the InChIKey of (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is GRVUQTYUFUQCDB-YGKZAACZSA-N. The full InChI is InChI=1S/C33H33ClF3N9O5/c1-16-12-23(29(48)40-22-5-4-20(13-21(22)34)33(35,36)37)45-25(16)26(31(50)46-32(45)41-28(42-46)19-6-10-51-11-7-19)43-8-9-44(17(2)14-43)30(49)24-27(47)18(3)38-15-39-24/h4-6,13,15-17,23,47H,7-12,14H2,1-3H3,(H,40,48)/t16-,17+,23+/m0/s1.

What are the key properties of (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

(10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 728.13 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 171513657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).