tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

C37H45FN6O6 — CID 177358706

About tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 177358706) has the molecular formula C37H45FN6O6 and a molecular weight of 688.80 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
• PubChem CID: 177358706
• Molecular Formula: C37H45FN6O6
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.34
• IUPAC Name: tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)c3cccc(NC(=O)c4ccc(F)cc4)c3)cc(OC3CCCN(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C37H45FN6O6/c1-23(2)29-21-39-44-31(20-30(41-32(29)44)48-28-13-10-18-42(22-28)34(46)49-36(3,4)5)43(35(47)50-37(6,7)8)27-12-9-11-26(19-27)40-33(45)24-14-16-25(38)17-15-24/h9,11-12,14-17,19-21,23,28H,10,13,18,22H2,1-8H3,(H,40,45)
• InChIKey: HMGBEIBXWBRKKJ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (CID 177358706) is tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)c3cccc(NC(=O)c4ccc(F)cc4)c3)cc(OC3CCCN(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The InChIKey is HMGBEIBXWBRKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O6/c1-23(2)29-21-39-44-31(20-30(41-32(29)44)48-28-13-10-18-42(22-28)34(46)49-36(3,4)5)43(35(47)50-37(6,7)8)27-12-9-11-26(19-27)40-33(45)24-14-16-25(38)17-15-24/h9,11-12,14-17,19-21,23,28H,10,13,18,22H2,1-8H3,(H,40,45).

What are the key properties of tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 688.80 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 177358706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).