5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C50H59F3N12O4 — CID 177072678

About 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072678) has the molecular formula C50H59F3N12O4 and a molecular weight of 949.10 g/mol. Its IUPAC name is 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072678
• Molecular Formula: C50H59F3N12O4
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.47
• IUPAC Name: 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(c2nn(C3CC3)c3c(C#CCO[C@@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCC(CN%10CCC%10)CC9)nc78)c(C(F)F)n6)CC5)C[C@@H]4F)cccc23)C(=O)N1
• InChI: InChI=1S/C50H59F3N12O4/c51-39-29-61(21-17-41(39)69-25-2-5-33-4-1-6-36-44(37-13-14-43(66)57-49(37)67)59-65(46(33)36)35-11-12-35)28-31-7-9-34(10-8-31)64-30-40(45(58-64)47(52)53)55-50(68)38-26-54-63-24-18-42(56-48(38)63)62-22-15-32(16-23-62)27-60-19-3-20-60/h1,4,6,18,24,26,30-32,34-35,37,39,41,47H,3,7-17,19-23,25,27-29H2,(H,55,68)(H,57,66,67)/t31?,34?,37?,39-,41+/m0/s1
• InChIKey: VPFOQSJNWDAEGF-GMKDKLEKSA-N
• XLogP: 6.45
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.10
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072678) is 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(c2nn(C3CC3)c3c(C#CCO[C@@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCC(CN%10CCC%10)CC9)nc78)c(C(F)F)n6)CC5)C[C@@H]4F)cccc23)C(=O)N1.

What is the InChIKey of 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VPFOQSJNWDAEGF-GMKDKLEKSA-N. The full InChI is InChI=1S/C50H59F3N12O4/c51-39-29-61(21-17-41(39)69-25-2-5-33-4-1-6-36-44(37-13-14-43(66)57-49(37)67)59-65(46(33)36)35-11-12-35)28-31-7-9-34(10-8-31)64-30-40(45(58-64)47(52)53)55-50(68)38-26-54-63-24-18-42(56-48(38)63)62-22-15-32(16-23-62)27-60-19-3-20-60/h1,4,6,18,24,26,30-32,34-35,37,39,41,47H,3,7-17,19-23,25,27-29H2,(H,55,68)(H,57,66,67)/t31?,34?,37?,39-,41+/m0/s1.

What are the key properties of 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 949.10 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).