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NSFBPGFZYOFNAV-UHFFFAOYSA-N

C23H25F3N8O2 — CID 118873275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(CO)c3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C23H25F3N8O2/c1-22(28)5-9-34(10-6-22)15-3-2-7-30-20(15)33-21(36)18-19(27)31-11-14(32-18)17-16(23(24,25)26)13(12-35)4-8-29-17/h2-4,7-8,11,35H,5-6,9-10,12,28H2,1H3,(H2,27,31)(H,30,33,36)
InChIKeyNSFBPGFZYOFNAV-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.60
Rot. Bonds5

About NSFBPGFZYOFNAV-UHFFFAOYSA-N

NSFBPGFZYOFNAV-UHFFFAOYSA-N (PubChem CID 118873275) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameNSFBPGFZYOFNAV-UHFFFAOYSA-N
PubChem CID118873275
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(CO)c3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C23H25F3N8O2/c1-22(28)5-9-34(10-6-22)15-3-2-7-30-20(15)33-21(36)18-19(27)31-11-14(32-18)17-16(23(24,25)26)13(12-35)4-8-29-17/h2-4,7-8,11,35H,5-6,9-10,12,28H2,1H3,(H2,27,31)(H,30,33,36)
InChIKeyNSFBPGFZYOFNAV-UHFFFAOYSA-N
XLogP2.60
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of NSFBPGFZYOFNAV-UHFFFAOYSA-N?
The IUPAC name of NSFBPGFZYOFNAV-UHFFFAOYSA-N (CID 118873275) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[4-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for NSFBPGFZYOFNAV-UHFFFAOYSA-N?
The canonical SMILES for NSFBPGFZYOFNAV-UHFFFAOYSA-N is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(CO)c3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of NSFBPGFZYOFNAV-UHFFFAOYSA-N?
The InChIKey is NSFBPGFZYOFNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-22(28)5-9-34(10-6-22)15-3-2-7-30-20(15)33-21(36)18-19(27)31-11-14(32-18)17-16(23(24,25)26)13(12-35)4-8-29-17/h2-4,7-8,11,35H,5-6,9-10,12,28H2,1H3,(H2,27,31)(H,30,33,36).
What are the key properties of NSFBPGFZYOFNAV-UHFFFAOYSA-N?
NSFBPGFZYOFNAV-UHFFFAOYSA-N has a molecular weight of 502.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for NSFBPGFZYOFNAV-UHFFFAOYSA-N is sourced from PubChem (CID 118873275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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