5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide

C25H28FN5O4 — CID 129248199

IUPAC5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H28FN5O4/c1-14(17-9-10-35-13-17)31-23(27)21(24(28)32)22(30-31)16-5-3-15(4-6-16)12-29-25(33)19-11-18(26)7-8-20(19)34-2/h3-8,11,14,17H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyOTNRPZJOBDKWEN-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.91
Rot. Bonds8

About 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide

5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 129248199) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
PubChem CID129248199
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C25H28FN5O4/c1-14(17-9-10-35-13-17)31-23(27)21(24(28)32)22(30-31)16-5-3-15(4-6-16)12-29-25(33)19-11-18(26)7-8-20(19)34-2/h3-8,11,14,17H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyOTNRPZJOBDKWEN-UHFFFAOYSA-N
XLogP2.91
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide (CID 129248199) is 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is OTNRPZJOBDKWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-14(17-9-10-35-13-17)31-23(27)21(24(28)32)22(30-31)16-5-3-15(4-6-16)12-29-25(33)19-11-18(26)7-8-20(19)34-2/h3-8,11,14,17H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide?
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129248199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).