4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide

C25H24FN5O2 — CID 118046947

IUPAC4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4ccnn4C)cnc3N)cc2F)c1
InChIInChI=1S/C25H24FN5O2/c1-15-4-3-5-17(10-15)22(14-32)30-25(33)19-7-6-16(12-21(19)26)20-11-18(13-28-24(20)27)23-8-9-29-31(23)2/h3-13,22,32H,14H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m1/s1
InChIKeyWXUGXGKFIJTHOX-JOCHJYFZSA-N
MW445.50 g/mol
LogP3.64
Rot. Bonds6

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

4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide (PubChem CID 118046947) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
PubChem CID118046947
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4ccnn4C)cnc3N)cc2F)c1
InChIInChI=1S/C25H24FN5O2/c1-15-4-3-5-17(10-15)22(14-32)30-25(33)19-7-6-16(12-21(19)26)20-11-18(13-28-24(20)27)23-8-9-29-31(23)2/h3-13,22,32H,14H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m1/s1
InChIKeyWXUGXGKFIJTHOX-JOCHJYFZSA-N
XLogP3.64
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide (CID 118046947) is 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide is Cc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4ccnn4C)cnc3N)cc2F)c1.
What is the InChIKey of 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
The InChIKey is WXUGXGKFIJTHOX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-4-3-5-17(10-15)22(14-32)30-25(33)19-7-6-16(12-21(19)26)20-11-18(13-28-24(20)27)23-8-9-29-31(23)2/h3-13,22,32H,14H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m1/s1.
What are the key properties of 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide?
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 118046947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).