tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C87H93Cl5F7N21O8 — CID 158823527

About tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 158823527) has the molecular formula C87H93Cl5F7N21O8 and a molecular weight of 1871.09 g/mol. Its IUPAC name is tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 158823527
• Molecular Formula: C87H93Cl5F7N21O8
• Molecular Weight: 1871.09 g/mol
• Exact Mass: 1867.58
• IUPAC Name: tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CNCC2.Fc1ncc(Cl)cc1Cl.[H]/N=N/N=NCl
• InChI: InChI=1S/C29H28Cl2F2N6O2.C29H35F2N5O4.C24H27F2N5O2.C5H2Cl2FN.ClHN4/c1-15(2)14-41-25-6-4-5-16(3)26(25)39-27(18-10-22(33)24(11-21(18)32)36-29(34)40)19-13-38(8-7-23(19)37-39)28-20(31)9-17(30)12-35-28;1-16(2)15-39-24-9-7-8-17(3)25(24)36-26(18-12-21(31)23(13-20(18)30)33-27(32)37)19-14-35(11-10-22(19)34-36)28(38)40-29(4,5)6;1-13(2)12-33-21-6-4-5-14(3)22(21)31-23(16-11-28-8-7-19(16)30-31)15-9-18(26)20(10-17(15)25)29-24(27)32;6-3-1-4(7)5(8)9-2-3;1-3-5-4-2/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,34,36,40);7-9,12-13,16H,10-11,14-15H2,1-6H3,(H3,32,33,37);4-6,9-10,13,28H,7-8,11-12H2,1-3H3,(H3,27,29,32);1-2H;2H/b;;;;4-2+,5-3?
• InChIKey: IWDYIVYIWNYVIR-PYHMGZBWSA-N
• XLogP: 21.22
• TPSA: 378.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.09
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 158823527) is tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)OC(C)(C)C)CC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2.Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CNCC2.Fc1ncc(Cl)cc1Cl.[H]/N=N/N=NCl.

What is the InChIKey of tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The InChIKey is IWDYIVYIWNYVIR-PYHMGZBWSA-N. The full InChI is InChI=1S/C29H28Cl2F2N6O2.C29H35F2N5O4.C24H27F2N5O2.C5H2Cl2FN.ClHN4/c1-15(2)14-41-25-6-4-5-16(3)26(25)39-27(18-10-22(33)24(11-21(18)32)36-29(34)40)19-13-38(8-7-23(19)37-39)28-20(31)9-17(30)12-35-28;1-16(2)15-39-24-9-7-8-17(3)25(24)36-26(18-12-21(31)23(13-20(18)30)33-27(32)37)19-14-35(11-10-22(19)34-36)28(38)40-29(4,5)6;1-13(2)12-33-21-6-4-5-14(3)22(21)31-23(16-11-28-8-7-19(16)30-31)15-9-18(26)20(10-17(15)25)29-24(27)32;6-3-1-4(7)5(8)9-2-3;1-3-5-4-2/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,34,36,40);7-9,12-13,16H,10-11,14-15H2,1-6H3,(H3,32,33,37);4-6,9-10,13,28H,7-8,11-12H2,1-3H3,(H3,27,29,32);1-2H;2H/b;;;;4-2+,5-3?.

What are the key properties of tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 1871.09 g/mol, XLogP of 21.22, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;chloro(diazenyl)diazene;3,5-dichloro-2-fluoropyridine;[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 158823527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).