4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide

C28H31F2N5O2 — CID 118045909

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3F)C2)c(F)c1
InChIInChI=1S/C28H31F2N5O2/c29-23-6-2-1-4-20(23)16-35-11-3-5-21(17-35)33-28(36)22-8-7-19(14-24(22)30)26-27(31)32-15-25(34-26)18-9-12-37-13-10-18/h1-2,4,6-8,14-15,18,21H,3,5,9-13,16-17H2,(H2,31,32)(H,33,36)/t21-/m1/s1
InChIKeyCKTASLQKPZJCNC-OAQYLSRUSA-N
MW507.59 g/mol
LogP4.29
Rot. Bonds6

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide (PubChem CID 118045909) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide
PubChem CID118045909
Molecular FormulaC28H31F2N5O2
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3F)C2)c(F)c1
InChIInChI=1S/C28H31F2N5O2/c29-23-6-2-1-4-20(23)16-35-11-3-5-21(17-35)33-28(36)22-8-7-19(14-24(22)30)26-27(31)32-15-25(34-26)18-9-12-37-13-10-18/h1-2,4,6-8,14-15,18,21H,3,5,9-13,16-17H2,(H2,31,32)(H,33,36)/t21-/m1/s1
InChIKeyCKTASLQKPZJCNC-OAQYLSRUSA-N
XLogP4.29
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
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[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-piperazin-1-yl-methanone
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[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-(4-methylpiperazin-1-yl)methanone
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[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 71457442
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CID 50914591
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CID 52937553
N-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-4-pyridin-2-ylbenzamide
CID 71292333
4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzamide
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4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzamide
CID 71711844
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71711913

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide (CID 118045909) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide is Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3F)C2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide?
The InChIKey is CKTASLQKPZJCNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c29-23-6-2-1-4-20(23)16-35-11-3-5-21(17-35)33-28(36)22-8-7-19(14-24(22)30)26-27(31)32-15-25(34-26)18-9-12-37-13-10-18/h1-2,4,6-8,14-15,18,21H,3,5,9-13,16-17H2,(H2,31,32)(H,33,36)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide has a molecular weight of 507.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 118045909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).