2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene

C29H34F3N5OS — CID 177137387

About 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene

2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene (PubChem CID 177137387) has the molecular formula C29H34F3N5OS and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene.

Molecular Properties

• Compound Name: 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene
• PubChem CID: 177137387
• Molecular Formula: C29H34F3N5OS
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.24
• IUPAC Name: 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene
• SMILES: C=CC.CSc1cc2c(C34CC(C(F)(F)F)(C3)C4)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C
• InChI: InChI=1S/C26H28F3N5OS.C3H6/c1-14-20(36-2)8-18-21(24-11-25(12-24,13-24)26(27,28)29)32-22(33-23(18)31-14)15-5-6-35-19(7-15)16-9-30-34(10-16)17-3-4-17;1-3-2/h8-10,15,17,19H,3-7,11-13H2,1-2H3;3H,1H2,2H3/t15-,19+,24?,25?;/m0./s1
• InChIKey: FPGIBEUMRUVZRA-IZBNIVNFSA-N
• XLogP: 7.40
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene?

The IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene (CID 177137387) is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene.

What is the SMILES notation for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene?

The canonical SMILES for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene is C=CC.CSc1cc2c(C34CC(C(F)(F)F)(C3)C4)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C.

What is the InChIKey of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene?

The InChIKey is FPGIBEUMRUVZRA-IZBNIVNFSA-N. The full InChI is InChI=1S/C26H28F3N5OS.C3H6/c1-14-20(36-2)8-18-21(24-11-25(12-24,13-24)26(27,28)29)32-22(33-23(18)31-14)15-5-6-35-19(7-15)16-9-30-34(10-16)17-3-4-17;1-3-2/h8-10,15,17,19H,3-7,11-13H2,1-2H3;3H,1H2,2H3/t15-,19+,24?,25?;/m0./s1.

What are the key properties of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene?

2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene has a molecular weight of 557.69 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene is sourced from PubChem (CID 177137387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).