tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C63H72F3IN12O9 — CID 175917802

About tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 175917802) has the molecular formula C63H72F3IN12O9 and a molecular weight of 1325.24 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 175917802
• Molecular Formula: C63H72F3IN12O9
• Molecular Weight: 1325.24 g/mol
• Exact Mass: 1324.45
• IUPAC Name: tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.COc1ccc(CNc2nccc3c2c(I)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
• InChI: InChI=1S/C38H40F3N7O5.C25H32IN5O4/c1-37(2,3)53-36(50)47-18-6-7-27(22-47)48-29-15-17-43-34(44-21-25-12-13-28(51-4)20-30(25)52-5)32(29)33(46-48)23-8-10-24(11-9-23)35(49)45-31-19-26(14-16-42-31)38(39,40)41;1-25(2,3)35-24(32)30-12-6-7-17(15-30)31-19-10-11-27-23(21(19)22(26)29-31)28-14-16-8-9-18(33-4)13-20(16)34-5/h8-17,19-20,27H,6-7,18,21-22H2,1-5H3,(H,43,44)(H,42,45,49);8-11,13,17H,6-7,12,14-15H2,1-5H3,(H,27,28)/t27-;17-/m11/s1
• InChIKey: AXMROIHIPLDOJP-DTEFIFRMSA-N
• XLogP: 13.20
• TPSA: 223.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.24
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 175917802) is tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.COc1ccc(CNc2nccc3c2c(I)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.

What is the InChIKey of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is AXMROIHIPLDOJP-DTEFIFRMSA-N. The full InChI is InChI=1S/C38H40F3N7O5.C25H32IN5O4/c1-37(2,3)53-36(50)47-18-6-7-27(22-47)48-29-15-17-43-34(44-21-25-12-13-28(51-4)20-30(25)52-5)32(29)33(46-48)23-8-10-24(11-9-23)35(49)45-31-19-26(14-16-42-31)38(39,40)41;1-25(2,3)35-24(32)30-12-6-7-17(15-30)31-19-10-11-27-23(21(19)22(26)29-31)28-14-16-8-9-18(33-4)13-20(16)34-5/h8-17,19-20,27H,6-7,18,21-22H2,1-5H3,(H,43,44)(H,42,45,49);8-11,13,17H,6-7,12,14-15H2,1-5H3,(H,27,28)/t27-;17-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 1325.24 g/mol, XLogP of 13.20, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175917802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).