tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate

C30H34F2N6O4 — CID 68509729

About tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 68509729) has the molecular formula C30H34F2N6O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 68509729
• Molecular Formula: C30H34F2N6O4
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C30H34F2N6O4/c1-30(2,3)42-29(39)37-14-12-23(22(32)17-37)35-27-26-25(41-24-10-7-19(33)15-21(24)31)11-13-34-28(26)38(36-27)16-18-5-8-20(40-4)9-6-18/h5-11,13,15,22-23H,12,14,16-17,33H2,1-4H3,(H,35,36)/t22-,23-/m0/s1
• InChIKey: ZLVWMTHMICBXBD-GOTSBHOMSA-N
• XLogP: 5.76
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 68509729) is tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.

What is the InChIKey of tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is ZLVWMTHMICBXBD-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H34F2N6O4/c1-30(2,3)42-29(39)37-14-12-23(22(32)17-37)35-27-26-25(41-24-10-7-19(33)15-21(24)31)11-13-34-28(26)38(36-27)16-18-5-8-20(40-4)9-6-18/h5-11,13,15,22-23H,12,14,16-17,33H2,1-4H3,(H,35,36)/t22-,23-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 68509729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).