1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea

C51H48F4N12O6 — CID 87361906

About 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea

1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea (PubChem CID 87361906) has the molecular formula C51H48F4N12O6 and a molecular weight of 1001.01 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea
• PubChem CID: 87361906
• Molecular Formula: C51H48F4N12O6
• Molecular Weight: 1001.01 g/mol
• Exact Mass: 1000.38
• IUPAC Name: 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea
• SMILES: COCCn1cc(-c2cc(Oc3ccc(N(C(=O)Nc4cncc(C(C)C)c4)N(C(=O)Nc4cncc(C(C)C)c4)c4ccc(Oc5ccnc(-c6cnn(CCO)c6)c5)c(F)c4F)c(F)c3F)ccn2)cn1
• InChI: InChI=1S/C51H48F4N12O6/c1-30(2)32-18-36(26-56-22-32)62-50(69)66(42-6-8-44(48(54)46(42)52)72-38-10-12-58-40(20-38)34-24-60-64(28-34)14-16-68)67(51(70)63-37-19-33(31(3)4)23-57-27-37)43-7-9-45(49(55)47(43)53)73-39-11-13-59-41(21-39)35-25-61-65(29-35)15-17-71-5/h6-13,18-31,68H,14-17H2,1-5H3,(H,62,69)(H,63,70)
• InChIKey: ZEYSJGPASYXJST-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 199.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.01
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea (CID 87361906) is 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea.

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

The canonical SMILES for 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea is COCCn1cc(-c2cc(Oc3ccc(N(C(=O)Nc4cncc(C(C)C)c4)N(C(=O)Nc4cncc(C(C)C)c4)c4ccc(Oc5ccnc(-c6cnn(CCO)c6)c5)c(F)c4F)c(F)c3F)ccn2)cn1.

What is the InChIKey of 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?

The InChIKey is ZEYSJGPASYXJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48F4N12O6/c1-30(2)32-18-36(26-56-22-32)62-50(69)66(42-6-8-44(48(54)46(42)52)72-38-10-12-58-40(20-38)34-24-60-64(28-34)14-16-68)67(51(70)63-37-19-33(31(3)4)23-57-27-37)43-7-9-45(49(55)47(43)53)73-39-11-13-59-41(21-39)35-25-61-65(29-35)15-17-71-5/h6-13,18-31,68H,14-17H2,1-5H3,(H,62,69)(H,63,70).

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

1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea has a molecular weight of 1001.01 g/mol, XLogP of 10.71, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2,3-difluoro-4-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea is sourced from PubChem (CID 87361906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).