4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide

C27H29F3N6O2Se — CID 178125712

IUPAC4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@]45CCN(C)C[C@@H]4C5)nccn3c2[Se]C(F)(F)F)c1
InChIInChI=1S/C27H29F3N6O2Se/c1-31-24(37)17-6-7-22(38-3)20(13-17)32-9-4-5-18-14-21-23(34-26-8-11-35(2)16-19(26)15-26)33-10-12-36(21)25(18)39-27(28,29)30/h6-7,10,12-14,19,32H,8-9,11,15-16H2,1-3H3,(H,31,37)(H,33,34)/t19-,26+/m0/s1
InChIKeyUUJSOUINIPTZLY-AFMDSPMNSA-N
MW605.52 g/mol
LogP2.52
Rot. Bonds7

About 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide

4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide (PubChem CID 178125712) has the molecular formula C27H29F3N6O2Se and a molecular weight of 605.52 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide
PubChem CID178125712
Molecular FormulaC27H29F3N6O2Se
Molecular Weight605.52 g/mol
Exact Mass606.15
IUPAC Name4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide
SMILESCNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@]45CCN(C)C[C@@H]4C5)nccn3c2[Se]C(F)(F)F)c1
InChIInChI=1S/C27H29F3N6O2Se/c1-31-24(37)17-6-7-22(38-3)20(13-17)32-9-4-5-18-14-21-23(34-26-8-11-35(2)16-19(26)15-26)33-10-12-36(21)25(18)39-27(28,29)30/h6-7,10,12-14,19,32H,8-9,11,15-16H2,1-3H3,(H,31,37)(H,33,34)/t19-,26+/m0/s1
InChIKeyUUJSOUINIPTZLY-AFMDSPMNSA-N
XLogP2.52
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide (CID 178125712) is 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@]45CCN(C)C[C@@H]4C5)nccn3c2[Se]C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide?
The InChIKey is UUJSOUINIPTZLY-AFMDSPMNSA-N. The full InChI is InChI=1S/C27H29F3N6O2Se/c1-31-24(37)17-6-7-22(38-3)20(13-17)32-9-4-5-18-14-21-23(34-26-8-11-35(2)16-19(26)15-26)33-10-12-36(21)25(18)39-27(28,29)30/h6-7,10,12-14,19,32H,8-9,11,15-16H2,1-3H3,(H,31,37)(H,33,34)/t19-,26+/m0/s1.
What are the key properties of 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide?
4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide has a molecular weight of 605.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[3-[1-[[(1S,6S)-3-methyl-3-azabicyclo[4.1.0]heptan-6-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 178125712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).