4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C25H22FN5O2 — CID 118045595

IUPAC4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C25H22FN5O2/c1-15-12-28-10-9-18(15)21-13-29-24(27)23(30-21)17-7-8-19(20(26)11-17)25(33)31-22(14-32)16-5-3-2-4-6-16/h2-13,22,32H,14H2,1H3,(H2,27,29)(H,31,33)/t22-/m1/s1
InChIKeyNVTCUEQSYZUNLL-JOCHJYFZSA-N
MW443.48 g/mol
LogP3.70
Rot. Bonds6

About 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118045595) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118045595
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C25H22FN5O2/c1-15-12-28-10-9-18(15)21-13-29-24(27)23(30-21)17-7-8-19(20(26)11-17)25(33)31-22(14-32)16-5-3-2-4-6-16/h2-13,22,32H,14H2,1H3,(H2,27,29)(H,31,33)/t22-/m1/s1
InChIKeyNVTCUEQSYZUNLL-JOCHJYFZSA-N
XLogP3.70
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118045595) is 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-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)n1.
What is the InChIKey of 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is NVTCUEQSYZUNLL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-12-28-10-9-18(15)21-13-29-24(27)23(30-21)17-7-8-19(20(26)11-17)25(33)31-22(14-32)16-5-3-2-4-6-16/h2-13,22,32H,14H2,1H3,(H2,27,29)(H,31,33)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 443.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3-methyl-4-pyridinyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118045595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).