4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C26H23FN4O2 — CID 118046044

IUPAC4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1
InChIInChI=1S/C26H23FN4O2/c1-16-13-29-10-9-20(16)19-11-22(25(28)30-14-19)18-7-8-21(23(27)12-18)26(33)31-24(15-32)17-5-3-2-4-6-17/h2-14,24,32H,15H2,1H3,(H2,28,30)(H,31,33)/t24-/m1/s1
InChIKeyCXCPUILNYFXJTN-XMMPIXPASA-N
MW442.49 g/mol
LogP4.30
Rot. Bonds6

About 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046044) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046044
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1
InChIInChI=1S/C26H23FN4O2/c1-16-13-29-10-9-20(16)19-11-22(25(28)30-14-19)18-7-8-21(23(27)12-18)26(33)31-24(15-32)17-5-3-2-4-6-17/h2-14,24,32H,15H2,1H3,(H2,28,30)(H,31,33)/t24-/m1/s1
InChIKeyCXCPUILNYFXJTN-XMMPIXPASA-N
XLogP4.30
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046044) is 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Cc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is CXCPUILNYFXJTN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-16-13-29-10-9-20(16)19-11-22(25(28)30-14-19)18-7-8-21(23(27)12-18)26(33)31-24(15-32)17-5-3-2-4-6-17/h2-14,24,32H,15H2,1H3,(H2,28,30)(H,31,33)/t24-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 442.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).