N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide

C25H24F2N8O — CID 68652062

IUPACN-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide
SMILESNc1ncc(-c2cccc(CNC(=O)c3cc(F)cc(F)c3)c2)nc1-c1n[nH]c([C@H]2CCCNC2)n1
InChIInChI=1S/C25H24F2N8O/c26-18-8-17(9-19(27)10-18)25(36)31-11-14-3-1-4-15(7-14)20-13-30-22(28)21(32-20)24-33-23(34-35-24)16-5-2-6-29-12-16/h1,3-4,7-10,13,16,29H,2,5-6,11-12H2,(H2,28,30)(H,31,36)(H,33,34,35)/t16-/m0/s1
InChIKeyIVYMJVRXFSGZEJ-INIZCTEOSA-N
MW490.52 g/mol
LogP3.19
Rot. Bonds6

About N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide

N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide (PubChem CID 68652062) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide
PubChem CID68652062
Molecular FormulaC25H24F2N8O
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC NameN-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide
SMILESNc1ncc(-c2cccc(CNC(=O)c3cc(F)cc(F)c3)c2)nc1-c1n[nH]c([C@H]2CCCNC2)n1
InChIInChI=1S/C25H24F2N8O/c26-18-8-17(9-19(27)10-18)25(36)31-11-14-3-1-4-15(7-14)20-13-30-22(28)21(32-20)24-33-23(34-35-24)16-5-2-6-29-12-16/h1,3-4,7-10,13,16,29H,2,5-6,11-12H2,(H2,28,30)(H,31,36)(H,33,34,35)/t16-/m0/s1
InChIKeyIVYMJVRXFSGZEJ-INIZCTEOSA-N
XLogP3.19
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide?
The IUPAC name of N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide (CID 68652062) is N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide is Nc1ncc(-c2cccc(CNC(=O)c3cc(F)cc(F)c3)c2)nc1-c1n[nH]c([C@H]2CCCNC2)n1.
What is the InChIKey of N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide?
The InChIKey is IVYMJVRXFSGZEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24F2N8O/c26-18-8-17(9-19(27)10-18)25(36)31-11-14-3-1-4-15(7-14)20-13-30-22(28)21(32-20)24-33-23(34-35-24)16-5-2-6-29-12-16/h1,3-4,7-10,13,16,29H,2,5-6,11-12H2,(H2,28,30)(H,31,36)(H,33,34,35)/t16-/m0/s1.
What are the key properties of N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide?
N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide has a molecular weight of 490.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-amino-6-[5-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyrazin-2-yl]phenyl]methyl]-3,5-difluorobenzamide is sourced from PubChem (CID 68652062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).