1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide

C45H40N10O6 — CID 158679245

IUPAC1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(cnn4C)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4[nH]c(C)cc4c3)cc2)ccn1
InChIInChI=1S/C23H21N5O3.C22H19N5O3/c1-14-11-15-12-17(5-8-20(15)26-14)28-23(30)27-16-3-6-18(7-4-16)31-19-9-10-25-21(13-19)22(29)24-2;1-14(28)20-12-19(9-10-23-20)30-18-6-3-16(4-7-18)25-22(29)26-17-5-8-21-15(11-17)13-24-27(21)2/h3-13,26H,1-2H3,(H,24,29)(H2,27,28,30);3-13H,1-2H3,(H2,25,26,29)
InChIKeyIEXILNWPEDOAQW-UHFFFAOYSA-N
MW816.88 g/mol
LogP9.27
Rot. Bonds10

About 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide

1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 158679245) has the molecular formula C45H40N10O6 and a molecular weight of 816.88 g/mol. Its IUPAC name is 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
PubChem CID158679245
Molecular FormulaC45H40N10O6
Molecular Weight816.88 g/mol
Exact Mass816.31
IUPAC Name1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(cnn4C)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4[nH]c(C)cc4c3)cc2)ccn1
InChIInChI=1S/C23H21N5O3.C22H19N5O3/c1-14-11-15-12-17(5-8-20(15)26-14)28-23(30)27-16-3-6-18(7-4-16)31-19-9-10-25-21(13-19)22(29)24-2;1-14(28)20-12-19(9-10-23-20)30-18-6-3-16(4-7-18)25-22(29)26-17-5-8-21-15(11-17)13-24-27(21)2/h3-13,26H,1-2H3,(H,24,29)(H2,27,28,30);3-13H,1-2H3,(H2,25,26,29)
InChIKeyIEXILNWPEDOAQW-UHFFFAOYSA-N
XLogP9.27
TPSA206.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.88
LogP ≤ 59.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 158679245) is 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide is CC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(cnn4C)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4[nH]c(C)cc4c3)cc2)ccn1.
What is the InChIKey of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is IEXILNWPEDOAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3.C22H19N5O3/c1-14-11-15-12-17(5-8-20(15)26-14)28-23(30)27-16-3-6-18(7-4-16)31-19-9-10-25-21(13-19)22(29)24-2;1-14(28)20-12-19(9-10-23-20)30-18-6-3-16(4-7-18)25-22(29)26-17-5-8-21-15(11-17)13-24-27(21)2/h3-13,26H,1-2H3,(H,24,29)(H2,27,28,30);3-13H,1-2H3,(H2,25,26,29).
What are the key properties of 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?
1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 816.88 g/mol, XLogP of 9.27, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 158679245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).