tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate

C32H42FN7O4 — CID 170599151

About tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate (PubChem CID 170599151) has the molecular formula C32H42FN7O4 and a molecular weight of 607.73 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate
• PubChem CID: 170599151
• Molecular Formula: C32H42FN7O4
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.33
• IUPAC Name: tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate
• SMILES: C=C(F)C(=O)Nc1ccc2c(c1)CN(c1cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3OC)nc3c(C(C)C)cnn13)C2
• InChI: InChI=1S/C32H42FN7O4/c1-19(2)25-15-35-40-28(39-16-22-8-9-24(12-23(22)17-39)36-30(41)20(3)33)13-27(37-29(25)40)34-14-21-10-11-38(18-26(21)43-7)31(42)44-32(4,5)6/h8-9,12-13,15,19,21,26H,3,10-11,14,16-18H2,1-2,4-7H3,(H,34,37)(H,36,41)/t21-,26+/m1/s1
• InChIKey: OKJKXWCKMSMNMZ-RLWLMLJZSA-N
• XLogP: 5.48
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate (CID 170599151) is tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate is C=C(F)C(=O)Nc1ccc2c(c1)CN(c1cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3OC)nc3c(C(C)C)cnn13)C2.

What is the InChIKey of tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate?

The InChIKey is OKJKXWCKMSMNMZ-RLWLMLJZSA-N. The full InChI is InChI=1S/C32H42FN7O4/c1-19(2)25-15-35-40-28(39-16-22-8-9-24(12-23(22)17-39)36-30(41)20(3)33)13-27(37-29(25)40)34-14-21-10-11-38(18-26(21)43-7)31(42)44-32(4,5)6/h8-9,12-13,15,19,21,26H,3,10-11,14,16-18H2,1-2,4-7H3,(H,34,37)(H,36,41)/t21-,26+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate has a molecular weight of 607.73 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[[7-[5-(2-fluoroprop-2-enoylamino)-1,3-dihydroisoindol-2-yl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 170599151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).