4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide

C26H26FN5O4S — CID 118045443

IUPAC4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1
InChIInChI=1S/C26H26FN5O4S/c1-15-22(13-32(2)31-15)18-10-21(25(28)29-12-18)16-7-8-20(23(27)11-16)26(34)30-24(14-33)17-5-4-6-19(9-17)37(3,35)36/h4-13,24,33H,14H2,1-3H3,(H2,28,29)(H,30,34)/t24-/m1/s1
InChIKeyZTTFTNXPQKVUJN-XMMPIXPASA-N
MW523.59 g/mol
LogP3.05
Rot. Bonds7

About 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide

4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045443) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118045443
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1
InChIInChI=1S/C26H26FN5O4S/c1-15-22(13-32(2)31-15)18-10-21(25(28)29-12-18)16-7-8-20(23(27)11-16)26(34)30-24(14-33)17-5-4-6-19(9-17)37(3,35)36/h4-13,24,33H,14H2,1-3H3,(H2,28,29)(H,30,34)/t24-/m1/s1
InChIKeyZTTFTNXPQKVUJN-XMMPIXPASA-N
XLogP3.05
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide (CID 118045443) is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is ZTTFTNXPQKVUJN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-15-22(13-32(2)31-15)18-10-21(25(28)29-12-18)16-7-8-20(23(27)11-16)26(34)30-24(14-33)17-5-4-6-19(9-17)37(3,35)36/h4-13,24,33H,14H2,1-3H3,(H2,28,29)(H,30,34)/t24-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 523.59 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).