3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

C25H30F3N9O2 — CID 118875826

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESC[C@H](CO)Nc1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)n1
InChIInChI=1S/C25H30F3N9O2/c1-14(13-38)33-18-6-5-15(25(26,27)28)19(35-18)16-12-32-21(29)20(34-16)23(39)36-22-17(4-3-9-31-22)37-10-7-24(2,30)8-11-37/h3-6,9,12,14,38H,7-8,10-11,13,30H2,1-2H3,(H2,29,32)(H,33,35)(H,31,36,39)/t14-/m1/s1
InChIKeyYCLDWGHXCMAHSI-CQSZACIVSA-N
MW545.57 g/mol
LogP2.90
Rot. Bonds7

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118875826) has the molecular formula C25H30F3N9O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118875826
Molecular FormulaC25H30F3N9O2
Molecular Weight545.57 g/mol
Exact Mass545.25
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESC[C@H](CO)Nc1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)n1
InChIInChI=1S/C25H30F3N9O2/c1-14(13-38)33-18-6-5-15(25(26,27)28)19(35-18)16-12-32-21(29)20(34-16)23(39)36-22-17(4-3-9-31-22)37-10-7-24(2,30)8-11-37/h3-6,9,12,14,38H,7-8,10-11,13,30H2,1-2H3,(H2,29,32)(H,33,35)(H,31,36,39)/t14-/m1/s1
InChIKeyYCLDWGHXCMAHSI-CQSZACIVSA-N
XLogP2.90
TPSA168.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-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-[[(2R)-1-hydroxypropan-2-yl]amino]-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-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118875826) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-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-[[(2R)-1-hydroxypropan-2-yl]amino]-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-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is C[C@H](CO)Nc1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)n1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is YCLDWGHXCMAHSI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H30F3N9O2/c1-14(13-38)33-18-6-5-15(25(26,27)28)19(35-18)16-12-32-21(29)20(34-16)23(39)36-22-17(4-3-9-31-22)37-10-7-24(2,30)8-11-37/h3-6,9,12,14,38H,7-8,10-11,13,30H2,1-2H3,(H2,29,32)(H,33,35)(H,31,36,39)/t14-/m1/s1.
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 5 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-[[(2R)-1-hydroxypropan-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118875826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).