8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

C30H29ClF2N6O2S — CID 164960601

About 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 164960601) has the molecular formula C30H29ClF2N6O2S and a molecular weight of 611.12 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• PubChem CID: 164960601
• Molecular Formula: C30H29ClF2N6O2S
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.17
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C)cc24)SCC(n2cccn2)C3)C[C@@H]1C
• InChI: InChI=1S/C30H29ClF2N6O2S/c1-5-25(40)39-17(3)12-36(13-18(39)4)29-21-9-16(2)26(20-10-22(31)24(33)11-23(20)32)28-27(21)37(30(41)35-29)14-19(15-42-28)38-8-6-7-34-38/h5-11,17-19H,1,12-15H2,2-4H3/t17-,18+,19?
• InChIKey: BUBGCWASXJTGAJ-DFNIBXOVSA-N
• XLogP: 5.46
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 164960601) is 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C)cc24)SCC(n2cccn2)C3)C[C@@H]1C.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The InChIKey is BUBGCWASXJTGAJ-DFNIBXOVSA-N. The full InChI is InChI=1S/C30H29ClF2N6O2S/c1-5-25(40)39-17(3)12-36(13-18(39)4)29-21-9-16(2)26(20-10-22(31)24(33)11-23(20)32)28-27(21)37(30(41)35-29)14-19(15-42-28)38-8-6-7-34-38/h5-11,17-19H,1,12-15H2,2-4H3/t17-,18+,19?.

What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 611.12 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-pyrazol-1-yl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 164960601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).