[2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

C30H26FN5O4 — CID 118138368

IUPAC[2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc(Oc2ccccc2)c(F)cc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C30H26FN5O4/c1-18-13-27(40-21-5-3-2-4-6-21)23(31)16-26(18)36-29(32)22(17-33-36)28(37)25-15-20-14-19(7-8-24(20)34-25)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3
InChIKeyPYSRXXMVFHPFEL-UHFFFAOYSA-N
MW539.57 g/mol
LogP4.88
Rot. Bonds6

About [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

[2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138368) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138368
Molecular FormulaC30H26FN5O4
Molecular Weight539.57 g/mol
Exact Mass539.20
IUPAC Name[2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc(Oc2ccccc2)c(F)cc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C30H26FN5O4/c1-18-13-27(40-21-5-3-2-4-6-21)23(31)16-26(18)36-29(32)22(17-33-36)28(37)25-15-20-14-19(7-8-24(20)34-25)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3
InChIKeyPYSRXXMVFHPFEL-UHFFFAOYSA-N
XLogP4.88
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138368) is [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Cc1cc(Oc2ccccc2)c(F)cc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is PYSRXXMVFHPFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-18-13-27(40-21-5-3-2-4-6-21)23(31)16-26(18)36-29(32)22(17-33-36)28(37)25-15-20-14-19(7-8-24(20)34-25)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3.
What are the key properties of [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 539.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-(5-fluoro-2-methyl-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).