4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide

C40H49FN10O6 — CID 167085211

IUPAC4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCOc1cc(CNCC(C)c2nn(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3OCC)c(C(N)=O)c2N)ccc1-n1nc(C(C)C)c(N)c1C(N)=O
InChIInChI=1S/C40H49FN10O6/c1-7-56-30-15-23(9-12-27(30)50-36(38(44)52)32(42)34(48-50)21(3)4)19-46-18-22(5)35-33(43)37(39(45)53)51(49-35)28-13-10-24(16-31(28)57-8-2)20-47-40(54)26-17-25(41)11-14-29(26)55-6/h9-17,21-22,46H,7-8,18-20,42-43H2,1-6H3,(H2,44,52)(H2,45,53)(H,47,54)
InChIKeyRXMBZOAWDMEGEY-UHFFFAOYSA-N
MW784.89 g/mol
LogP4.31
Rot. Bonds18

About 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide

4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 167085211) has the molecular formula C40H49FN10O6 and a molecular weight of 784.89 g/mol. Its IUPAC name is 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID167085211
Molecular FormulaC40H49FN10O6
Molecular Weight784.89 g/mol
Exact Mass784.38
IUPAC Name4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCOc1cc(CNCC(C)c2nn(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3OCC)c(C(N)=O)c2N)ccc1-n1nc(C(C)C)c(N)c1C(N)=O
InChIInChI=1S/C40H49FN10O6/c1-7-56-30-15-23(9-12-27(30)50-36(38(44)52)32(42)34(48-50)21(3)4)19-46-18-22(5)35-33(43)37(39(45)53)51(49-35)28-13-10-24(16-31(28)57-8-2)20-47-40(54)26-17-25(41)11-14-29(26)55-6/h9-17,21-22,46H,7-8,18-20,42-43H2,1-6H3,(H2,44,52)(H2,45,53)(H,47,54)
InChIKeyRXMBZOAWDMEGEY-UHFFFAOYSA-N
XLogP4.31
TPSA242.68 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.89
LogP ≤ 54.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide (CID 167085211) is 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide is CCOc1cc(CNCC(C)c2nn(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3OCC)c(C(N)=O)c2N)ccc1-n1nc(C(C)C)c(N)c1C(N)=O.
What is the InChIKey of 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is RXMBZOAWDMEGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN10O6/c1-7-56-30-15-23(9-12-27(30)50-36(38(44)52)32(42)34(48-50)21(3)4)19-46-18-22(5)35-33(43)37(39(45)53)51(49-35)28-13-10-24(16-31(28)57-8-2)20-47-40(54)26-17-25(41)11-14-29(26)55-6/h9-17,21-22,46H,7-8,18-20,42-43H2,1-6H3,(H2,44,52)(H2,45,53)(H,47,54).
What are the key properties of 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide?
4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 784.89 g/mol, XLogP of 4.31, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 167085211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).