3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide

C26H27F3N6O4 — CID 68651011

IUPAC3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)c2)nc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C26H27F3N6O4/c27-26(28,29)39-20-8-6-19(7-9-20)38-15-22(36)32-12-16-3-1-4-17(11-16)21-14-33-24(30)23(35-21)25(37)34-18-5-2-10-31-13-18/h1,3-4,6-9,11,14,18,31H,2,5,10,12-13,15H2,(H2,30,33)(H,32,36)(H,34,37)/t18-/m0/s1
InChIKeyHCILCNIDYAIJNQ-SFHVURJKSA-N
MW544.53 g/mol
LogP2.80
Rot. Bonds9

About 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide

3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide (PubChem CID 68651011) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide
PubChem CID68651011
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC Name3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)c2)nc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C26H27F3N6O4/c27-26(28,29)39-20-8-6-19(7-9-20)38-15-22(36)32-12-16-3-1-4-17(11-16)21-14-33-24(30)23(35-21)25(37)34-18-5-2-10-31-13-18/h1,3-4,6-9,11,14,18,31H,2,5,10,12-13,15H2,(H2,30,33)(H,32,36)(H,34,37)/t18-/m0/s1
InChIKeyHCILCNIDYAIJNQ-SFHVURJKSA-N
XLogP2.80
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide (CID 68651011) is 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide is Nc1ncc(-c2cccc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)c2)nc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is HCILCNIDYAIJNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c27-26(28,29)39-20-8-6-19(7-9-20)38-15-22(36)32-12-16-3-1-4-17(11-16)21-14-33-24(30)23(35-21)25(37)34-18-5-2-10-31-13-18/h1,3-4,6-9,11,14,18,31H,2,5,10,12-13,15H2,(H2,30,33)(H,32,36)(H,34,37)/t18-/m0/s1.
What are the key properties of 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 68651011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).