5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C47H49F3N12O5S — CID 170025147

About 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170025147) has the molecular formula C47H49F3N12O5S and a molecular weight of 951.05 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170025147
• Molecular Formula: C47H49F3N12O5S
• Molecular Weight: 951.05 g/mol
• Exact Mass: 950.36
• IUPAC Name: 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: N#CCC1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CC=C(OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C9CC9)c78)[C@](F)(S)C6)CC5)nc4C(F)F)c3n2)CCO1
• InChI: InChI=1S/C47H49F3N12O5S/c48-43(49)41-36(53-46(65)35-23-52-60-19-16-38(54-44(35)60)59-20-22-66-32(25-59)14-17-51)26-61(56-41)30-8-6-28(7-9-30)24-58-18-15-37(47(50,68)27-58)67-21-2-4-29-3-1-5-33-40(34-12-13-39(63)55-45(34)64)57-62(42(29)33)31-10-11-31/h1,3,5,15-16,19,23,26,28,30-32,34,43,68H,6-14,18,20-22,24-25,27H2,(H,53,65)(H,55,63,64)/t28?,30?,32?,34?,47-/m1/s1
• InChIKey: YOPPCQNQKFFRJP-MEJRNKSKSA-N
• XLogP: 6.03
• TPSA: 189.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.05
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170025147) is 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CCC1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CC=C(OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C9CC9)c78)[C@](F)(S)C6)CC5)nc4C(F)F)c3n2)CCO1.

What is the InChIKey of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YOPPCQNQKFFRJP-MEJRNKSKSA-N. The full InChI is InChI=1S/C47H49F3N12O5S/c48-43(49)41-36(53-46(65)35-23-52-60-19-16-38(54-44(35)60)59-20-22-66-32(25-59)14-17-51)26-61(56-41)30-8-6-28(7-9-30)24-58-18-15-37(47(50,68)27-58)67-21-2-4-29-3-1-5-33-40(34-12-13-39(63)55-45(34)64)57-62(42(29)33)31-10-11-31/h1,3,5,15-16,19,23,26,28,30-32,34,43,68H,6-14,18,20-22,24-25,27H2,(H,53,65)(H,55,63,64)/t28?,30?,32?,34?,47-/m1/s1.

What are the key properties of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 951.05 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyanomethyl)morpholin-4-yl]-N-[1-[4-[[(3R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoro-3-sulfanyl-2,6-dihydropyridin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170025147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).