3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C27H31F3N8O2 — CID 118873350

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3cc(N4CCOCC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C27H31F3N8O2/c1-26(32)6-9-38(10-7-26)21-3-2-8-33-24(21)36-25(39)22-23(31)34-16-20(35-22)18-15-17(37-11-13-40-14-12-37)4-5-19(18)27(28,29)30/h2-5,8,15-16H,6-7,9-14,32H2,1H3,(H2,31,34)(H,33,36,39)
InChIKeyWNEWTOQENXHIHL-UHFFFAOYSA-N
MW556.59 g/mol
LogP3.55
Rot. Bonds5

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 118873350) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID118873350
Molecular FormulaC27H31F3N8O2
Molecular Weight556.59 g/mol
Exact Mass556.25
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3cc(N4CCOCC4)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C27H31F3N8O2/c1-26(32)6-9-38(10-7-26)21-3-2-8-33-24(21)36-25(39)22-23(31)34-16-20(35-22)18-15-17(37-11-13-40-14-12-37)4-5-19(18)27(28,29)30/h2-5,8,15-16H,6-7,9-14,32H2,1H3,(H2,31,34)(H,33,36,39)
InChIKeyWNEWTOQENXHIHL-UHFFFAOYSA-N
XLogP3.55
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 118873350) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3cc(N4CCOCC4)ccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is WNEWTOQENXHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-26(32)6-9-38(10-7-26)21-3-2-8-33-24(21)36-25(39)22-23(31)34-16-20(35-22)18-15-17(37-11-13-40-14-12-37)4-5-19(18)27(28,29)30/h2-5,8,15-16H,6-7,9-14,32H2,1H3,(H2,31,34)(H,33,36,39).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118873350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).