6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one

C28H29ClF3N7O2 — CID 146254400

About 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254400) has the molecular formula C28H29ClF3N7O2 and a molecular weight of 588.03 g/mol. Its IUPAC name is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254400
• Molecular Formula: C28H29ClF3N7O2
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.20
• IUPAC Name: 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C(F)(F)F)c3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C28H29ClF3N7O2/c1-6-21(40)37-9-10-38(16(3)13-37)25-17-11-19(29)23(22-15(2)7-8-20-18(22)12-33-36-20)34-24(17)39(26(41)35-25)14-27(4,5)28(30,31)32/h6-8,11-12,16H,1,9-10,13-14H2,2-5H3,(H,33,36)/t16-/m0/s1
• InChIKey: OGMFFJIIZZCFOM-INIZCTEOSA-N
• XLogP: 5.11
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254400) is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C(F)(F)F)c3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is OGMFFJIIZZCFOM-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29ClF3N7O2/c1-6-21(40)37-9-10-38(16(3)13-37)25-17-11-19(29)23(22-15(2)7-8-20-18(22)12-33-36-20)34-24(17)39(26(41)35-25)14-27(4,5)28(30,31)32/h6-8,11-12,16H,1,9-10,13-14H2,2-5H3,(H,33,36)/t16-/m0/s1.

What are the key properties of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 588.03 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).