3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

C27H30F3N9O2 — CID 118899226

IUPAC3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CC2CC[C@@H](C1)C2N
InChIInChI=1S/C27H30F3N9O2/c28-27(29,30)17-5-6-20(38-8-10-41-11-9-38)36-22(17)18-12-34-24(32)23(35-18)26(40)37-25-19(2-1-7-33-25)39-13-15-3-4-16(14-39)21(15)31/h1-2,5-7,12,15-16,21H,3-4,8-11,13-14,31H2,(H2,32,34)(H,33,37,40)/t15-,16?,21?/m0/s1
InChIKeyQHJQKYAQVKTFLI-FQWCMUAHSA-N
MW569.59 g/mol
LogP2.80
Rot. Bonds5

About 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118899226) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118899226
Molecular FormulaC27H30F3N9O2
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC Name3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CC2CC[C@@H](C1)C2N
InChIInChI=1S/C27H30F3N9O2/c28-27(29,30)17-5-6-20(38-8-10-41-11-9-38)36-22(17)18-12-34-24(32)23(35-18)26(40)37-25-19(2-1-7-33-25)39-13-15-3-4-16(14-39)21(15)31/h1-2,5-7,12,15-16,21H,3-4,8-11,13-14,31H2,(H2,32,34)(H,33,37,40)/t15-,16?,21?/m0/s1
InChIKeyQHJQKYAQVKTFLI-FQWCMUAHSA-N
XLogP2.80
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-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-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118899226) is 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is Nc1ncc(-c2nc(N3CCOCC3)ccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CC2CC[C@@H](C1)C2N.
What is the InChIKey of 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is QHJQKYAQVKTFLI-FQWCMUAHSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c28-27(29,30)17-5-6-20(38-8-10-41-11-9-38)36-22(17)18-12-34-24(32)23(35-18)26(40)37-25-19(2-1-7-33-25)39-13-15-3-4-16(14-39)21(15)31/h1-2,5-7,12,15-16,21H,3-4,8-11,13-14,31H2,(H2,32,34)(H,33,37,40)/t15-,16?,21?/m0/s1.
What are the key properties of 3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.80, 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-[(5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118899226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).