N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide

C33H30ClF3N10O5 — CID 176672264

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide (PubChem CID 176672264) has the molecular formula C33H30ClF3N10O5 and a molecular weight of 739.12 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
• PubChem CID: 176672264
• Molecular Formula: C33H30ClF3N10O5
• Molecular Weight: 739.12 g/mol
• Exact Mass: 738.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)OCCc2c3c(=O)n3nc(-c4cnn(C5CC5)c4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O
• InChI: InChI=1S/C33H30ClF3N10O5/c1-17-27(49)26(39-16-38-17)30(51)44-9-7-32(8-10-44)25-23(6-11-52-32)45(15-24(48)41-22-5-2-19(12-21(22)34)33(35,36)37)31-42-28(43-47(31)29(25)50)18-13-40-46(14-18)20-3-4-20/h2,5,12-14,16,20,49H,3-4,6-11,15H2,1H3,(H,41,48)
• InChIKey: LBQJCSRRVRWGHW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 174.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.12
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide (CID 176672264) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)OCCc2c3c(=O)n3nc(-c4cnn(C5CC5)c4)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

The InChIKey is LBQJCSRRVRWGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N10O5/c1-17-27(49)26(39-16-38-17)30(51)44-9-7-32(8-10-44)25-23(6-11-52-32)45(15-24(48)41-22-5-2-19(12-21(22)34)33(35,36)37)31-42-28(43-47(31)29(25)50)18-13-40-46(14-18)20-3-4-20/h2,5,12-14,16,20,49H,3-4,6-11,15H2,1H3,(H,41,48).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide has a molecular weight of 739.12 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 176672264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).