3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

C28H32F3N9O2 — CID 118875813

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4C5CCC4COC5)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C28H32F3N9O2/c1-27(33)8-11-39(12-9-27)20-3-2-10-34-25(20)38-26(41)23-24(32)35-13-19(36-23)22-18(28(29,30)31)6-7-21(37-22)40-16-4-5-17(40)15-42-14-16/h2-3,6-7,10,13,16-17H,4-5,8-9,11-12,14-15,33H2,1H3,(H2,32,35)(H,34,38,41)
InChIKeyTUIMWIXUUASFOT-UHFFFAOYSA-N
MW583.62 g/mol
LogP3.47
Rot. Bonds5

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118875813) has the molecular formula C28H32F3N9O2 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118875813
Molecular FormulaC28H32F3N9O2
Molecular Weight583.62 g/mol
Exact Mass583.26
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4C5CCC4COC5)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C28H32F3N9O2/c1-27(33)8-11-39(12-9-27)20-3-2-10-34-25(20)38-26(41)23-24(32)35-13-19(36-23)22-18(28(29,30)31)6-7-21(37-22)40-16-4-5-17(40)15-42-14-16/h2-3,6-7,10,13,16-17H,4-5,8-9,11-12,14-15,33H2,1H3,(H2,32,35)(H,34,38,41)
InChIKeyTUIMWIXUUASFOT-UHFFFAOYSA-N
XLogP3.47
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide with MolForge

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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-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118875813) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4C5CCC4COC5)ccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is TUIMWIXUUASFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O2/c1-27(33)8-11-39(12-9-27)20-3-2-10-34-25(20)38-26(41)23-24(32)35-13-19(36-23)22-18(28(29,30)31)6-7-21(37-22)40-16-4-5-17(40)15-42-14-16/h2-3,6-7,10,13,16-17H,4-5,8-9,11-12,14-15,33H2,1H3,(H2,32,35)(H,34,38,41).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118875813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).