1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea

C51H54F4N14O6 — CID 87164418

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 87164418) has the molecular formula C51H54F4N14O6 and a molecular weight of 1035.08 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 87164418
• Molecular Formula: C51H54F4N14O6
• Molecular Weight: 1035.08 g/mol
• Exact Mass: 1034.43
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: COCCn1cc(-c2cc(Oc3ccc(NC(=O)N(c4cc(C(C)(C)C)nn4C)N(C(=O)Nc4ccc(Oc5ccnc(-c6cnn(CCO)c6)c5)c(F)c4F)c4cc(C(C)(C)C)nn4C)c(F)c3F)ccn2)cn1
• InChI: InChI=1S/C51H54F4N14O6/c1-50(2,3)40-24-42(64(7)62-40)68(48(71)60-34-10-12-38(46(54)44(34)52)74-32-14-16-56-36(22-32)30-26-58-66(28-30)18-20-70)69(43-25-41(51(4,5)6)63-65(43)8)49(72)61-35-11-13-39(47(55)45(35)53)75-33-15-17-57-37(23-33)31-27-59-67(29-31)19-21-73-9/h10-17,22-29,70H,18-21H2,1-9H3,(H,60,71)(H,61,72)
• InChIKey: NUSSDZWOMWQHIP-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 209.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.08
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea (CID 87164418) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is COCCn1cc(-c2cc(Oc3ccc(NC(=O)N(c4cc(C(C)(C)C)nn4C)N(C(=O)Nc4ccc(Oc5ccnc(-c6cnn(CCO)c6)c5)c(F)c4F)c4cc(C(C)(C)C)nn4C)c(F)c3F)ccn2)cn1.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is NUSSDZWOMWQHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54F4N14O6/c1-50(2,3)40-24-42(64(7)62-40)68(48(71)60-34-10-12-38(46(54)44(34)52)74-32-14-16-56-36(22-32)30-26-58-66(28-30)18-20-70)69(43-25-41(51(4,5)6)63-65(43)8)49(72)61-35-11-13-39(47(55)45(35)53)75-33-15-17-57-37(23-33)31-27-59-67(29-31)19-21-73-9/h10-17,22-29,70H,18-21H2,1-9H3,(H,60,71)(H,61,72).

What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea?

1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 1035.08 g/mol, XLogP of 9.74, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]-3-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 87164418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).