2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide

C30H39F3N8O3 — CID 178160571

IUPAC2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H](CCC1(C(F)(F)F)CC1)c1cn2nc(C[C@H]3C[C@H](C)CNC3=O)c(C3CCOCC3)nc2n1
InChIInChI=1S/C30H39F3N8O3/c1-3-40-24(5-11-35-40)27(43)36-21(4-8-29(9-10-29)30(31,32)33)23-17-41-28(37-23)38-25(19-6-12-44-13-7-19)22(39-41)15-20-14-18(2)16-34-26(20)42/h5,11,17-21H,3-4,6-10,12-16H2,1-2H3,(H,34,42)(H,36,43)/t18-,20+,21-/m0/s1
InChIKeyXPJUJNQRPLFHJH-TYPHKJRUSA-N
MW616.69 g/mol
LogP4.14
Rot. Bonds10

About 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide

2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide (PubChem CID 178160571) has the molecular formula C30H39F3N8O3 and a molecular weight of 616.69 g/mol. Its IUPAC name is 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide
PubChem CID178160571
Molecular FormulaC30H39F3N8O3
Molecular Weight616.69 g/mol
Exact Mass616.31
IUPAC Name2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H](CCC1(C(F)(F)F)CC1)c1cn2nc(C[C@H]3C[C@H](C)CNC3=O)c(C3CCOCC3)nc2n1
InChIInChI=1S/C30H39F3N8O3/c1-3-40-24(5-11-35-40)27(43)36-21(4-8-29(9-10-29)30(31,32)33)23-17-41-28(37-23)38-25(19-6-12-44-13-7-19)22(39-41)15-20-14-18(2)16-34-26(20)42/h5,11,17-21H,3-4,6-10,12-16H2,1-2H3,(H,34,42)(H,36,43)/t18-,20+,21-/m0/s1
InChIKeyXPJUJNQRPLFHJH-TYPHKJRUSA-N
XLogP4.14
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide (CID 178160571) is 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@@H](CCC1(C(F)(F)F)CC1)c1cn2nc(C[C@H]3C[C@H](C)CNC3=O)c(C3CCOCC3)nc2n1.
What is the InChIKey of 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide?
The InChIKey is XPJUJNQRPLFHJH-TYPHKJRUSA-N. The full InChI is InChI=1S/C30H39F3N8O3/c1-3-40-24(5-11-35-40)27(43)36-21(4-8-29(9-10-29)30(31,32)33)23-17-41-28(37-23)38-25(19-6-12-44-13-7-19)22(39-41)15-20-14-18(2)16-34-26(20)42/h5,11,17-21H,3-4,6-10,12-16H2,1-2H3,(H,34,42)(H,36,43)/t18-,20+,21-/m0/s1.
What are the key properties of 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide?
2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1S)-1-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]-3-(oxan-4-yl)imidazo[1,2-b][1,2,4]triazin-6-yl]-3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 178160571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).