4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C27H26F3N9O3S — CID 134308510

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4C(=O)OCC4C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C27H26F3N9O3S/c1-15(27(28,29)30)38-5-4-31-23(38)25-35-22(13-43-25)34-24(40)18-8-20(37-11-19(33-14-37)16-2-3-16)21(9-32-18)36-6-7-39-17(10-36)12-42-26(39)41/h4-5,8-9,11,13-17H,2-3,6-7,10,12H2,1H3,(H,34,40)/t15-,17?/m0/s1
InChIKeyQYWZKEQFGVKEKO-MYJWUSKBSA-N
MW613.63 g/mol
LogP4.48
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 134308510) has the molecular formula C27H26F3N9O3S and a molecular weight of 613.63 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID134308510
Molecular FormulaC27H26F3N9O3S
Molecular Weight613.63 g/mol
Exact Mass613.18
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4C(=O)OCC4C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C27H26F3N9O3S/c1-15(27(28,29)30)38-5-4-31-23(38)25-35-22(13-43-25)34-24(40)18-8-20(37-11-19(33-14-37)16-2-3-16)21(9-32-18)36-6-7-39-17(10-36)12-42-26(39)41/h4-5,8-9,11,13-17H,2-3,6-7,10,12H2,1H3,(H,34,40)/t15-,17?/m0/s1
InChIKeyQYWZKEQFGVKEKO-MYJWUSKBSA-N
XLogP4.48
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 134308510) is 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN4C(=O)OCC4C3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is QYWZKEQFGVKEKO-MYJWUSKBSA-N. The full InChI is InChI=1S/C27H26F3N9O3S/c1-15(27(28,29)30)38-5-4-31-23(38)25-35-22(13-43-25)34-24(40)18-8-20(37-11-19(33-14-37)16-2-3-16)21(9-32-18)36-6-7-39-17(10-36)12-42-26(39)41/h4-5,8-9,11,13-17H,2-3,6-7,10,12H2,1H3,(H,34,40)/t15-,17?/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 613.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134308510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).