N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C28H26F3N7O2S — CID 167171123

IUPACN-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CCN2CCN(c3c(NC(=O)c4csc(-c5ccnnc5)n4)ccc(Oc4ccccc4)c3C(F)(F)F)C[C@H]12
InChIInChI=1S/C28H26F3N7O2S/c29-28(30,31)24-23(40-18-4-2-1-3-5-18)7-6-20(25(24)38-13-12-37-11-9-19(32)22(37)15-38)35-26(39)21-16-41-27(36-21)17-8-10-33-34-14-17/h1-8,10,14,16,19,22H,9,11-13,15,32H2,(H,35,39)/t19-,22-/m1/s1
InChIKeyJLCJTIWNGRUUSI-DENIHFKCSA-N
MW581.62 g/mol
LogP4.89
Rot. Bonds6

About N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167171123) has the molecular formula C28H26F3N7O2S and a molecular weight of 581.62 g/mol. Its IUPAC name is N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167171123
Molecular FormulaC28H26F3N7O2S
Molecular Weight581.62 g/mol
Exact Mass581.18
IUPAC NameN-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CCN2CCN(c3c(NC(=O)c4csc(-c5ccnnc5)n4)ccc(Oc4ccccc4)c3C(F)(F)F)C[C@H]12
InChIInChI=1S/C28H26F3N7O2S/c29-28(30,31)24-23(40-18-4-2-1-3-5-18)7-6-20(25(24)38-13-12-37-11-9-19(32)22(37)15-38)35-26(39)21-16-41-27(36-21)17-8-10-33-34-14-17/h1-8,10,14,16,19,22H,9,11-13,15,32H2,(H,35,39)/t19-,22-/m1/s1
InChIKeyJLCJTIWNGRUUSI-DENIHFKCSA-N
XLogP4.89
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171006
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 156540667
N-[2-[(2R)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167170923
N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171179
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
CID 156801096
N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
CID 156801112
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171068
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171103
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167170912
N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167701459
N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167638034
N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167574872

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167171123) is N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is N[C@@H]1CCN2CCN(c3c(NC(=O)c4csc(-c5ccnnc5)n4)ccc(Oc4ccccc4)c3C(F)(F)F)C[C@H]12.
What is the InChIKey of N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JLCJTIWNGRUUSI-DENIHFKCSA-N. The full InChI is InChI=1S/C28H26F3N7O2S/c29-28(30,31)24-23(40-18-4-2-1-3-5-18)7-6-20(25(24)38-13-12-37-11-9-19(32)22(37)15-38)35-26(39)21-16-41-27(36-21)17-8-10-33-34-14-17/h1-8,10,14,16,19,22H,9,11-13,15,32H2,(H,35,39)/t19-,22-/m1/s1.
What are the key properties of N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167171123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).