N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid

C29H29FN4O4 — CID 131739050

IUPACN-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2-c2ccc(N3CCOCC3)cc2)c1.O=CO
InChIInChI=1S/C28H27FN4O2.CH2O2/c1-18-25(15-20(16-26(18)29)28(34)31-22-3-4-22)19-2-9-27-21(14-19)17-30-33(27)24-7-5-23(6-8-24)32-10-12-35-13-11-32;2-1-3/h2,5-9,14-17,22H,3-4,10-13H2,1H3,(H,31,34);1H,(H,2,3)
InChIKeyPQKINIVALQQLBD-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.57
Rot. Bonds5

About N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid

N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid (PubChem CID 131739050) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid
PubChem CID131739050
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC NameN-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2-c2ccc(N3CCOCC3)cc2)c1.O=CO
InChIInChI=1S/C28H27FN4O2.CH2O2/c1-18-25(15-20(16-26(18)29)28(34)31-22-3-4-22)19-2-9-27-21(14-19)17-30-33(27)24-7-5-23(6-8-24)32-10-12-35-13-11-32;2-1-3/h2,5-9,14-17,22H,3-4,10-13H2,1H3,(H,31,34);1H,(H,2,3)
InChIKeyPQKINIVALQQLBD-UHFFFAOYSA-N
XLogP4.57
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid?
The IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid (CID 131739050) is N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid.
What is the SMILES notation for N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid?
The canonical SMILES for N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2-c2ccc(N3CCOCC3)cc2)c1.O=CO.
What is the InChIKey of N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid?
The InChIKey is PQKINIVALQQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2.CH2O2/c1-18-25(15-20(16-26(18)29)28(34)31-22-3-4-22)19-2-9-27-21(14-19)17-30-33(27)24-7-5-23(6-8-24)32-10-12-35-13-11-32;2-1-3/h2,5-9,14-17,22H,3-4,10-13H2,1H3,(H,31,34);1H,(H,2,3).
What are the key properties of N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid?
N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid has a molecular weight of 516.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide;formic acid is sourced from PubChem (CID 131739050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).