1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea

C52H51FN10O6 — CID 147842085

IUPAC1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(C)(CO)c4cc(NC(=O)Nc5ccc(Oc6ccncc6)cc5F)n(-c5ccc(C)cc5)n4)c3)cc2)cc1
InChIInChI=1S/C52H51FN10O6/c1-33-6-12-37(13-7-33)62-47(28-45(60-62)51(3,4)31-64)58-49(66)56-35-10-16-39(17-11-35)68-42-22-25-55-36(26-42)30-52(5,32-65)46-29-48(63(61-46)38-14-8-34(2)9-15-38)59-50(67)57-44-19-18-41(27-43(44)53)69-40-20-23-54-24-21-40/h6-29,64-65H,30-32H2,1-5H3,(H2,56,58,66)(H2,57,59,67)
InChIKeyHTEALZWNALXQOH-UHFFFAOYSA-N
MW931.04 g/mol
LogP10.24
Rot. Bonds16

About 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea

1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 147842085) has the molecular formula C52H51FN10O6 and a molecular weight of 931.04 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID147842085
Molecular FormulaC52H51FN10O6
Molecular Weight931.04 g/mol
Exact Mass930.40
IUPAC Name1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(C)(CO)c4cc(NC(=O)Nc5ccc(Oc6ccncc6)cc5F)n(-c5ccc(C)cc5)n4)c3)cc2)cc1
InChIInChI=1S/C52H51FN10O6/c1-33-6-12-37(13-7-33)62-47(28-45(60-62)51(3,4)31-64)58-49(66)56-35-10-16-39(17-11-35)68-42-22-25-55-36(26-42)30-52(5,32-65)46-29-48(63(61-46)38-14-8-34(2)9-15-38)59-50(67)57-44-19-18-41(27-43(44)53)69-40-20-23-54-24-21-40/h6-29,64-65H,30-32H2,1-5H3,(H2,56,58,66)(H2,57,59,67)
InChIKeyHTEALZWNALXQOH-UHFFFAOYSA-N
XLogP10.24
TPSA202.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500931.04
LogP ≤ 510.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 147842085) is 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(C)(CO)c4cc(NC(=O)Nc5ccc(Oc6ccncc6)cc5F)n(-c5ccc(C)cc5)n4)c3)cc2)cc1.
What is the InChIKey of 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is HTEALZWNALXQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51FN10O6/c1-33-6-12-37(13-7-33)62-47(28-45(60-62)51(3,4)31-64)58-49(66)56-35-10-16-39(17-11-35)68-42-22-25-55-36(26-42)30-52(5,32-65)46-29-48(63(61-46)38-14-8-34(2)9-15-38)59-50(67)57-44-19-18-41(27-43(44)53)69-40-20-23-54-24-21-40/h6-29,64-65H,30-32H2,1-5H3,(H2,56,58,66)(H2,57,59,67).
What are the key properties of 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 931.04 g/mol, XLogP of 10.24, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-pyridin-4-yloxyphenyl)-3-[3-[1-hydroxy-3-[4-[4-[[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]-2-methylpropan-2-yl]-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 147842085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).